Volume 44,
Number 1,
January 2004
Perspective
Articles Chemical Information
Chemical Computation
- Lionello Pogliani:
Encoding the Core Electrons with Graph Concepts.
42-49
Electronic Edition (link) BibTeX
- Alexandru T. Balaban, Milan Randic:
Partitioning of pi-Electrons in Rings of Polycyclic Benzenoid Hydrocarbons. 2. Catacondensed Coronoids.
50-59
Electronic Edition (link) BibTeX
- Francisco Torrens:
Table of Periodic Properties of Fullerenes Based on Structural Parameters.
60-67
Electronic Edition (link) BibTeX
- Guillermo Restrepo, Héber Mesa, Eugenio-José Llanos, José-Luis Villaveces:
Topological Study of the Periodic System.
68-75
Electronic Edition (link) BibTeX
- Thy-Hou Lin, Huang-Te Li, Keng-Chang Tsai:
Implementing the Fisher's Discriminant Ratio in a k-Means Clustering Algorithm for Feature Selection and Data Set Trimming.
76-87
Electronic Edition (link) BibTeX
- Sukjoon Yoon, William J. Welsh:
Identification of a Minimal Subset of Receptor Conformations for Improved Multiple Conformation Docking and Two-Step Scoring.
88-96
Electronic Edition (link) BibTeX
- Julius Sipilä, Jyrki Taskinen:
CoMFA Modeling of Human Catechol O-Methyltransferase Enzyme Kinetics.
97-104
Electronic Edition (link) BibTeX
- Paolo Mazzatorta, Emilio Benfenati, Paola Lorenzini, Marco Vighi:
QSAR in Ecotoxicity: An Overview of Modern Classification Techniques.
105-112
Electronic Edition (link) BibTeX
- Teuta Pilizota, Bono Lucic, Nenad Trinajstic:
Use of Variable Selection in Modeling the Secondary Structural Content of Proteins from Their Composition of Amino Acid Residues.
113-121
Electronic Edition (link) BibTeX
- Frederik E. Leys, Claudio Amovilli, Norman H. March:
Topology, Connectivity, and Electronic Structure of C and B Cages and the Corresponding Nanotubes.
122-135
Electronic Edition (link) BibTeX
- Alan R. Katritzky, Kaido Tämm, Minati Kuanar, Dan C. Fara, Alexander A. Oliferenko, Polina V. Oliferenko, Jonathan G. Huddleston, Robin D. Rogers:
Aqueous Biphasic Systems. Partitioning of Organic Molecules: A QSPR Treatment.
136-142
Electronic Edition (link) BibTeX
- James N. Cawse, Manfred Baerns, Martin Holena:
Efficient Discovery of Nonlinear Dependencies in a Combinatorial Catalyst Data Set.
143-146
Electronic Edition (link) BibTeX
- Ting-Lan Chiu, Sung-Sau So:
Development of Neural Network QSPR Models for Hansch Substituent Constants. 1. Method and Validations.
147-153
Electronic Edition (link) BibTeX
- Ting-Lan Chiu, Sung-Sau So:
Development of Neural Network QSPR Models for Hansch Substituent Constants. 2. Applications in QSAR Studies of HIV-1 Reverse Transcriptase and Dihydrofolate Reductase Inhibitors.
154-160
Electronic Edition (link) BibTeX
- H. X. Liu, R. S. Zhang, X. J. Yao, M. C. Liu, Z. D. Hu, B. T. Fan:
Prediction of the Isoelectric Point of an Amino Acid Based on GA-PLS and SVMs.
161-167
Electronic Edition (link) BibTeX
- Daniel Faller, Thomas Reinheckel, Daniel Wenzler, Sascha Hagemann, Ke Xiao, Josef Honerkamp, Christoph Peters, Thomas Dandekar, Jens Timmer:
An Open Source Protein Gel Documentation System for Proteome Analyses.
168-169
Electronic Edition (link) BibTeX
- Andreas Bender, Hamse Y. Mussa, Robert C. Glen, Stephan Reiling:
Molecular Similarity Searching Using Atom Environments, Information-Based Feature Selection, and a Naïve Bayesian Classifier.
170-178
Electronic Edition (link) BibTeX
- Andrey A. Toropov, Kunal Roy:
QSPR Modeling of Lipid-Water Partition Coefficient by Optimization of Correlation Weights of Local Graph Invariants.
179-186
Electronic Edition (link) BibTeX
- Tomas Öberg:
Boiling Points of Halogenated Aliphatic Compounds: A Quantitative Structure-Property Relationship for Prediction and Validation.
187-192
Electronic Edition (link) BibTeX
Molecular Modeling
Biopharmaceutical Chemistry
- Prasanna A. Datar, Prashant V. Desai, Evans C. Coutinho:
A 3D-QSAR of Angiotensin II (AT1) Receptor Antagonists Based on Receptor Surface Analysis.
210-220
Electronic Edition (link) BibTeX
- David T. Stanton, Prakash J. Madhav, Larry J. Wilson, Timothy W. Morris, Paul M. Hershberger, Christian N. Parker:
Development of a Quantitative Structure-Activity Relationship Model for Inhibition of Gram-positive Bacterial Cell Growth by Biarylamides.
221-229
Electronic Edition (link) BibTeX
- Chenzhong Liao, Aihua Xie, Leming Shi, Jiaju Zhou, Xianping Lu:
Eigenvalue Analysis of Peroxisome Proliferator-Activated Receptor gamma Agonists.
230-238
Electronic Edition (link) BibTeX
- Marc Adenot, Roger Lahana:
Blood-Brain Barrier Permeation Models: Discriminating between Potential CNS and Non-CNS Drugs Including P-Glycoprotein Substrates.
239-248
Electronic Edition (link) BibTeX
- Xueliang Fang, Lei Shao, Hui Zhang, Shaomeng Wang:
Web-Based Tools for Mining the NCI Databases for Anticancer Drug Discovery.
249-257
Electronic Edition (link) BibTeX
- Tatiana I. Netzeva, John C. Dearden, Robert Edwards, Andrew D. P. Worgan, Mark T. D. Cronin:
QSAR Analysis of the Toxicity of Aromatic Compounds to Chlorella vulgaris in a Novel Short-Term Assay.
258-265
Electronic Edition (link) BibTeX
- Tingjun Hou, Ke Xia, Wei Zhang, Xiaojie Xu:
ADME Evaluation in Drug Discovery. 4. Prediction of Aqueous Solubility Based on Atom Contribution Approach.
266-275
Electronic Edition (link) BibTeX
- Nicolas Baurin, Jean-Christophe Mozziconacci, Eric Arnoult, Philippe Chavatte, Christophe Marot, Luc Morin-Allory:
2D QSAR Consensus Prediction for High-Throughput Virtual Screening. An Application to COX-2 Inhibition Modeling and Screening of the NCI Database.
276-285
Electronic Edition (link) BibTeX
- Marvin Carmack:
Chirality of the Disulfide in the Prion Proteins.
286-288
Electronic Edition (link) BibTeX
Volume 44,
Number 2,
March 2004
Papers from the Eighteenth International Course & Conference on the Interfaces Among Mathematics,
Chemistry & Computer Sciences,
Dubrovnik,
Croatia,
June 23-28,
2003
- Dusanka Janezic, Ante Graovac:
The Eighteenth International Course & Conference on the Interfaces among Mathematics, Chemistry & Computer Sciences June 23-28, 2003 Dubrovnik, Croatia.
289
Electronic Edition (link) BibTeX
- Pavo Dubcek, Aleksandra Turkovic, Zorica Crnjak Orel, Bozidar Etlinger, Sigrid Bernstdorff:
Synchrotron Light Scattering on Nanostructured V/Ce Oxide Films Intercalated with Li+ Ions.
290-295
Electronic Edition (link) BibTeX
- Ivan Gutman, Damir Vukicevic, Ante Graovac, Milan Randic:
Algebraic Kekulé Structures of Benzenoid Hydrocarbons.
296-299
Electronic Edition (link) BibTeX
- Alessandra Roncaglioni, Marjana Novic, Marjan Vracko, Emilio Benfenati:
Classification of Potential Endocrine Disrupters on the Basis of Molecular Structure Using a Nonlinear Modeling Method.
300-309
Electronic Edition (link) BibTeX
- Philippe Huetz, Ezatul Ezleen Kamarulzaman, Habibab A. Wahab, Janez Mavri:
Chemical Reactivity as a Tool To Study Carcinogenicity: Reaction between Estradiol and Estrone 3, 4-Quinones Ultimate Carcinogens and Guanine.
310-314
Electronic Edition (link) BibTeX
- István László:
The Electronic Structure of Nonpolyhex Carbon Nanotubes.
315-322
Electronic Edition (link) BibTeX
- Franziska Berger, Christoph Flamm, Petra M. Gleiss, Josef Leydold, Peter F. Stadler:
Counterexamples in Chemical Ring Perception.
323-331
Electronic Edition (link) BibTeX
- Claudia Fried, Wim Hordijk, Sonja J. Prohaska, Claus R. Stadler, Peter F. Stadler:
The Footprint Sorting Problem.
332-338
Electronic Edition (link) BibTeX
- Neva Groselj, Jure Zupan, Silvia Reich, Laura Dawidowski, Darío Gomez, Jorge F. Magallanes:
2D Mapping by Kohonen Networks of the Air Quality Data From a Large City.
339-346
Electronic Edition (link) BibTeX
- Éva Tüdos, András Fiser, Ágnes Simon, Zsuzsanna Dosztányi, Mónika Fuxreiter, Csaba Magyar, István Simon:
Noncovalent Cross-links in Context with Other Structural and Functional Elements of Proteins.
347-351
Electronic Edition (link) BibTeX
- Marjan Vracko, Andrezej Szymoszek, Pierluigi Barbieri:
Structure-Mutagenicity Study of 12 Trimethylimidazopyridine Isomers Using Orbital Energies and "Spectrum-like Representation" As Descriptors.
352-358
Electronic Edition (link) BibTeX
- Urban Borstnik, Milan Hodoscek, Dusanka Janezic:
Improving the Performance of Molecular Dynamics Simulations on Parallel Clusters.
359-364
Electronic Edition (link) BibTeX
- Milan Randic:
Algebraic Kekulé Formulas for Benzenoid Hydrocarbons.
365-372
Electronic Edition (link) BibTeX
- Milan Randic:
Wiener-Hosoya Index - A Novel Graph Theoretical Molecular Descriptor.
373-377
Electronic Edition (link) BibTeX
- Christoph Rücker, Gerta Rücker, Steven H. Bertz:
Organic Synthesis - Art or Science?.
378-386
Electronic Edition (link) BibTeX
- Andrzej Sikorski, Piotr Romiszowski:
Properties of Grafted Amphiphilic Chains. A Computer Simulation Study.
387-392
Electronic Edition (link) BibTeX
- Piotr Romiszowski, Andrzej Sikorski:
Properties of Star-Branched Polymer Brushes.
393-398
Electronic Edition (link) BibTeX
- Matevz Pompe, Joe M. Davis, Clint D. Samuel:
Prediction of Thermodynamic Parameters in Gas Chromatography from Molecular Structure: Hydrocarbons.
399-409
Electronic Edition (link) BibTeX
- István Lukovits, Dusanka Janezic:
Enumeration of Conjugated Circuits in Nanotubes.
410-414
Electronic Edition (link) BibTeX
- Ante Milicevic, Sonja Nikolic, Nenad Trinajstic:
Coding and Ordering Kekulé Structures.
415-421
Electronic Edition (link) BibTeX
- Adolf Miklavc, Darko Kocjan:
Entropic Trapping Binding Mechanism: Its Likely Role in Receptor-Ligand and Other Biochemical Systems.
422-426
Electronic Edition (link) BibTeX
Chemical Information
- Jean-Loup Faulon, Michael J. Collins, Robert D. Carr:
The Signature Molecular Descriptor. 4. Canonizing Molecules Using Extended Valence Sequences.
427-436
Electronic Edition (link) BibTeX
- Qian-Nan Hu, Yi-Zeng Liang, Xiao-Ling Peng, Hong Yin, Kai-Tai Fang:
Structural Interpretation of a Topological Index. 1. External Factor Variable Connectivity Index (EFVCI).
437-446
Electronic Edition (link) BibTeX
- Gonzalo Cerruela García, Irene Luque Ruiz, Miguel Ángel Gómez-Nieto:
Representation of the Molecular Topology of Cyclical Structures by Means of Cycle Graphs. 1. Extraction of Topological Properties.
447-461
Electronic Edition (link) BibTeX
- Peter Murray-Rust, Henry S. Rzepa, Mark J. Williamson, Egon L. Willighagen:
Chemical Markup, XML, and the World Wide Web. 5. Applications of Chemical Metadata in RSS Aggregators.
462-469
Electronic Edition (link) BibTeX
Chemical Computation
- Suzanne K. Schreyer, Christian N. Parker, Gerald M. Maggiora:
Data Shaving: A Focused Screening Approach.
470-479
Electronic Edition (link) BibTeX
- Judith M. Rollinger, Sabine Haupt, Hermann Stuppner, Thierry Langer:
Combining Ethnopharmacology and Virtual Screening for Lead Structure Discovery: COX-Inhibitors as Application Example.
480-488
Electronic Edition (link) BibTeX
- Yongquan Han, Christoph Steinbeck:
Evolutionary-Algorithm-Based Strategy for Computer-Assisted Structure Elucidation.
489-498
Electronic Edition (link) BibTeX
- Omowunmi Sadik, Walker H. Land Jr., Adam K. Wanekaya, Michiko Uematsu, Mark J. Embrechts, Lut Wong, Dale Leibensperger, Alex Volykin:
Detection and Classification of Organophosphate Nerve Agent Simulants Using Support Vector Machines with Multiarray Sensors.
499-507
Electronic Edition (link) BibTeX
- Xinhua Li, Maolin Hu, Hongping Xiao:
A Novel Definition of the Overall Hyper-Wiener Index for Unsaturated Hydrocarbons.
508-514
Electronic Edition (link) BibTeX
- Enrique Molina, Humberto González Díaz, Maykel Pérez González, Elismary Rodríguez, Eugenio Uriarte:
Designing Antibacterial Compounds through a Topological Substructural Approach.
515-521
Electronic Edition (link) BibTeX
- Evgenii A. Smolenskii:
The Wiener Distance Matrix for Acyclic Compounds and Polymers.
522-528
Electronic Edition (link) BibTeX
- Alan R. Katritzky, Dan C. Fara, Hongfang Yang, Mati Karelson, Takahiro Suzuki, Vitaly P. Solov'ev, Alexandre Varnek:
Quantitative Structure-Property Relationship Modeling of beta-Cyclodextrin Complexation Free Energies.
529-541
Electronic Edition (link) BibTeX
- Joachim Braun, Ralf Gugisch, Adalbert Kerber, Reinhard Laue, Markus Meringer, Christoph Rücker:
MOLGEN-CID - A Canonizer for Molecules and Graphs Accessible through the Internet.
542-548
Electronic Edition (link) BibTeX
- Jonathan G. Huddleston, Heather D. Willauer, Marcel T. Burney, Lakeshia J. Tate, Ashley D. Carruth, Robin D. Rogers:
Comparison of an Empirical and a Theoretical Linear Solvation Energy Relationship Applied to the Characterization of Solute Distribution in a Poly(ethylene) Glycol-Salt Aqueous Biphasic System.
549-558
Electronic Edition (link) BibTeX
- Kunal Roy, Gopinath Ghosh:
QSTR with Extended Topochemical Atom Indices. 2. Fish Toxicity of Substituted Benzenes.
559-567
Electronic Edition (link) BibTeX
- Petr V. Nazarov, Vladimir V. Apanasovich, Vladimir M. Lutkovski, Mikalai M. Yatskou, Rob B. M. Koehorst, Marcus A. Hemminga:
Artificial Neural Network Modification of Simulation-Based Fitting: Application to a Protein-Lipid System.
568-574
Electronic Edition (link) BibTeX
- Francisco Torrens:
A Chemical Index Inspired by Biological Plastic Evolution: Valence-Isoelectronic Series of Aromatics.
575-581
Electronic Edition (link) BibTeX
- Assia Kovatcheva, Alexander Golbraikh, Scott Oloff, Yun-De Xiao, Weifan Zheng, Peter Wolschann, Gerhard Buchbauer, Alexander Tropsha:
Combinatorial QSAR of Ambergris Fragrance Compounds.
582-595
Electronic Edition (link) BibTeX
- Julian M. Ivanov:
Molecular Symmetry Perception.
596-600
Electronic Edition (link) BibTeX
- John W. Raymond, Mehran Jalaie, Mary P. Bradley:
Conditional Probability: A New Fusion Method for Merging Disparate Virtual Screening Results.
601-609
Electronic Edition (link) BibTeX
- Teodora Ivanciuc, Douglas J. Klein:
Parameter-Free Structure-Property Correlation via Progressive Reaction Posets for Substituted Benzenes.
610-617
Electronic Edition (link) BibTeX
- Rainer Brüggemann, Peter B. Sørensen, Dorte B. Lerche, Lars Carlsen:
Estimation of Averaged Ranks by a Local Partial Order Model.
618-625
Electronic Edition (link) BibTeX
- Andreas Teckentrup, Hans Briem, Johann Gasteiger:
Mining High-Throughput Screening Data of Combinatorial Libraries: Development of a Filter to Distinguish Hits from Nonhits.
626-634
Electronic Edition (link) BibTeX
- Jen-Shiang K. Yu, Jenn-Kang Hwang, Chuan Yi Tang, Chin-Hui Yu:
Numerical Performance and Throughput Benchmark for Electronic Structure Calculations in PC-Linux Systems with New Architectures, Updated Compilers, and Libraries.
635-642
Electronic Edition (link) BibTeX
- Nicolas Baurin, R. Baker, Christine M. Richardson, I-Jen Chen, Nicolas Foloppe, Andrew Potter, A. Jordan, S. Roughley, Martin J. Parratt, P. Greaney, D. Morley, Roderick E. Hubbard:
Drug-like Annotation and Duplicate Analysis of a 23-Supplier Chemical Database Totalling 2.7 Million Compounds.
643-651
Electronic Edition (link) BibTeX
- Lei Liu, Yao Fu, Rui Liu, Rui-Qiong Li, Qing-Xiang Guo:
Hammett Equation and Generalized Pauling's Electronegativity Equation.
652-657
Electronic Edition (link) BibTeX
- Bernd Ehresmann, Marcel J. de Groot, Alexander Alex, Timothy Clark:
New Molecular Descriptors Based on Local Properties at the Molecular Surface and a Boiling-Point Model Derived from Them.
658-668
Electronic Edition (link) BibTeX
- C. X. Xue, R. S. Zhang, H. X. Liu, X. J. Yao, M. C. Liu, Z. D. Hu, B. T. Fan:
An Accurate QSPR Study of O-H Bond Dissociation Energy in Substituted Phenols Based on Support Vector Machines.
669-677
Electronic Edition (link) BibTeX
- Chenzhong Cao, Li Liu:
Topological Steric Effect Index and Its Application.
678-687
Electronic Edition (link) BibTeX
Molecular Modeling
Biopharmaceutical Chemistry
- Wei Deng, Curt M. Breneman, Mark J. Embrechts:
Predicting Protein-Ligand Binding Affinities Using Novel Geometrical Descriptors and Machine-Learning Methods.
699-703
Electronic Edition (link) BibTeX
- Gilles Klopman, Suman K. Chakravarti, Hao Zhu, Julian M. Ivanov, Roustem D. Saiakhov:
ESP: A Method To Predict Toxicity and Pharmacological Properties of Chemicals Using Multiple MCASE Databases.
704-715
Electronic Edition (link) BibTeX
- Michael Daszykowski, Beata Walczak, Qing-S. Xu, Frederik F. D. Daeyaert, Marc R. de Jonge, Jan Heeres, Lucien M. H. Koymans, Paul J. Lewi, H. Maarten Vinkers, Paul A. J. Janssen, Desire L. Massart:
Classification and Regression Trees-Studies of HIV Reverse Transcriptase Inhibitors.
716-726
Electronic Edition (link) BibTeX
- Robert P. Sheridan, Joseph Shpungin:
Calculating Similarities between Biological Activities in the MDL Drug Data Report Database.
727-740
Electronic Edition (link) BibTeX
- Jianding Qiu, Ruping Liang, Xiaoyong Zou, Jinyuan Mo:
Prediction of Transmembrane Proteins Based on the Continuous Wavelet Transform.
741-747
Electronic Edition (link) BibTeX
- Hongmao Sun:
A Universal Molecular Descriptor System for Prediction of LogP, LogS, LogBB, and Absorption.
748-757
Electronic Edition (link) BibTeX
- Chris L. Waller:
A Comparative QSAR Study Using CoMFA, HQSAR, and FRED/SKEYS Paradigms for Estrogen Receptor Binding Affinities of Structurally Diverse Compounds.
758-765
Electronic Edition (link) BibTeX
Errata
- Tingjun Hou, Xiaojie Xu:
ADME Evaluation in Drug Discovery. 3. Modeling Blood-Brain Barrier Partitioning Using Simple Molecular Descriptors [J. Chem. Inf. Comput. Sci. 43, 2137-2152 (2003)].
766-770 BibTeX
Volume 44,
Number 3,
May 2004
Chemical Information
Chemical Computation
- Marcel L. Verdonk, Valerio Berdini, Michael J. Hartshorn, Wijnand T. M. Mooij, Christopher W. Murray, Richard D. Taylor, Paul Watson II:
Virtual Screening Using Protein-Ligand Docking: Avoiding Artificial Enrichment.
793-806
Electronic Edition (link) BibTeX
- Anu J. Tervo, Tommi H. Nyrönen, Toni Rönkkö, Antti Poso:
Comparing the Quality and Predictiveness between 3D QSAR Models Obtained from Manual and Automated Alignment.
807-816
Electronic Edition (link) BibTeX
- Jan K. Rainey, M. Cynthia Goh:
Statistically Based Reduced Representation of Amino Acid Side Chains.
817-830
Electronic Edition (link) BibTeX
- João Aires-de-Sousa, Johann Gasteiger, Ivan Gutman, Dusica Vidovic:
Chirality Codes and Molecular Structure.
831-836
Electronic Edition (link) BibTeX
- Christian Hofbauer, Hans Lohninger, András Aszódi:
SURFCOMP: A Novel Graph-Based Approach to Molecular Surface Comparison.
837-847
Electronic Edition (link) BibTeX
- Olivier Lamarche, James A. Platts, Anne Hersey:
Theoretical Prediction of Partition Coefficients via Molecular Electrostatic and Electronic Properties.
848-855
Electronic Edition (link) BibTeX
- Robert P. Bywater, Thomas A. Poulsen, Peter Røgen, Poul G. Hjorth:
De Novo Generation of Molecular Structures Using Optimization To Select Graphs on a Given Lattice.
856-861
Electronic Edition (link) BibTeX
- Robert Kirk DeLisle, Steven L. Dixon:
Induction of Decision Trees via Evolutionary Programming.
862-870
Electronic Edition (link) BibTeX
- Romano T. Kroemer, Anna Vulpetti, Joseph J. McDonald, Douglas C. Rohrer, Jean-Yves Trosset, Fabrizio Giordanetto, Simona Cotesta, Colin McMartin, Mats Kihlén, Pieter F. W. Stouten:
Assessment of Docking Poses: Interactions-Based Accuracy Classification (IBAC) versus Crystal Structure Deviations.
871-881
Electronic Edition (link) BibTeX
- Fabrizio Giordanetto, Simona Cotesta, Cornel Catana, Jean-Yves Trosset, Anna Vulpetti, Pieter F. W. Stouten, Romano T. Kroemer:
Novel Scoring Functions Comprising QXP, SASA, and Protein Side-Chain Entropy Terms.
882-893
Electronic Edition (link) BibTeX
- John D. Holliday, Sarah L. Rodgers, Peter Willett, Min-You Chen, Mahdi Mahfouf, Kevin Lawson, Graham Mullier:
Clustering Files of Chemical Structures Using the Fuzzy k-Means Clustering Method.
894-902
Electronic Edition (link) BibTeX
- Igor Novak:
Ab Initio vs Molecular Mechanics Thermochemistry: Homocubanes.
903-906
Electronic Edition (link) BibTeX
- Chaoxiong Ma, Xueguang Shao:
Continuous Wavelet Transform Applied to Removing the Fluctuating Background in Near-Infrared Spectra.
907-911
Electronic Edition (link) BibTeX
- Jason A. Morrill, Robert E. Jensen, Phillip H. Madison, Cary F. Chabalowski:
Prediction of the Formulation Dependence of the Glass Transition Temperatures of Amine-Epoxy Copolymers Using a QSPR Based on the AM1 Method.
912-920
Electronic Edition (link) BibTeX
- Jörg K. Wegner, Holger Fröhlich, Andreas Zell:
Feature Selection for Descriptor Based Classification Models. 1. Theory and GA-SEC Algorithm.
921-930
Electronic Edition (link) BibTeX
- Jörg K. Wegner, Holger Fröhlich, Andreas Zell:
Feature Selection for Descriptor Based Classification Models. 2. Human Intestinal Absorption (HIA).
931-939
Electronic Edition (link) BibTeX
- Yuri Binev, João Aires-de-Sousa:
Structure-Based Predictions of 1H NMR Chemical Shifts Using Feed-Forward Neural Networks.
940-945
Electronic Edition (link) BibTeX
- Yuri Binev, Marta Corvo, João Aires-de-Sousa:
The Impact of Available Experimental Data on the Prediction of 1H NMR Chemical Shifts by Neural Networks.
946-949
Electronic Edition (link) BibTeX
- C. X. Xue, R. S. Zhang, M. C. Liu, Z. D. Hu, B. T. Fan:
Study of the Quantitative Structure-Mobility Relationship of Carboxylic Acids in Capillary Electrophoresis Based on Support Vector Machines.
950-957
Electronic Edition (link) BibTeX
- Eduardo J. Delgado, Joel B. Alderete, Adelio R. Matamala, Gonzalo A. Jaña:
On the Aggregation State and QSPR Models. The Solubility of Herbicides as a Case Study.
958-963
Electronic Edition (link) BibTeX
- Alberto Gobbi, Sandra Funeriu, John Ioannou, Jinyi Wang, Man-Ling Lee, Chris Palmer, Bob Bamford, Robin Hewitt:
Process-Driven Information Management System at a Biotech Company: Concept and Implementation.
964-975
Electronic Edition (link) BibTeX
- Martin Smiesko, Emilio Benfenati:
Predictive Models for Aquatic Toxicity of Aldehydes Designed for Various Model Chemistries.
976-984
Electronic Edition (link) BibTeX
- Melek Türker Saçan, Safiye Sag Erdem, Gül Altinbas Özpinar, Isil Akmehmet Balcioglu:
QSPR Study on the Bioconcentration Factors of Nonionic Organic Compounds in Fish by Characteristic Root Index and Semiempirical Molecular Descriptors.
985-992
Electronic Edition (link) BibTeX
- Evgeny Byvatov, Gisbert Schneider:
SVM-Based Feature Selection for Characterization of Focused Compound Collections.
993-999
Electronic Edition (link) BibTeX
- John S. Delaney:
ESOL: Estimating Aqueous Solubility Directly from Molecular Structure.
1000-1005
Electronic Edition (link) BibTeX
- Satoshi Fujishima, Yoshimasa Takahashi:
Classification of Dopamine Antagonists Using TFS-Based Artificial Neural Network.
1006-1009
Electronic Edition (link) BibTeX
- David T. Stanton, Brian E. Mattioni, James J. Knittel, Peter C. Jurs:
Development and Use of Hydrophobic Surface Area (HSA) Descriptors for Computer-Assisted Quantitative Structure-Activity and Structure-Property Relationship Studies.
1010-1023
Electronic Edition (link) BibTeX
- Dario Duca, Giuseppe Bifulco, Giampaolo Barone, Agostino Casapullo, Alberta Fontana:
SCSA Code: Applications on the Cyclopeptide Renieramide.
1024-1030
Electronic Edition (link) BibTeX
- Miguel Murcia-Soler, Facundo Pérez-Giménez, Francisco J. García-March, M. Teresa Salabert-Salvador, Wladimiro Díaz Villanueva, María José Castro Bleda, Angel Villanueva-Pareja:
Artificial Neural Networks and Linear Discriminant Analysis: A Valuable Combination in the Selection of New Antibacterial Compounds.
1031-1041
Electronic Edition (link) BibTeX
- Alexander A. Oliferenko, Polina V. Oliferenko, Jonathan G. Huddleston, Robin D. Rogers, Vladimir A. Palyulin, Nikolai S. Zefirov, Alan R. Katritzky:
Theoretical Scales of Hydrogen Bond Acidity and Basicity for Application in QSAR/QSPR Studies and Drug Design. Partitioning of Aliphatic Compounds.
1042-1055
Electronic Edition (link) BibTeX
- Barry K. Lavine, Charles E. Davidson, David J. Westover:
Spectral Pattern Recognition Using Self-Organizing MAPS.
1056-1064
Electronic Edition (link) BibTeX
- Patrick C. Fricker, Marcus Gastreich, Matthias Rarey:
Automated Drawing of Structural Molecular Formulas under Constraints.
1065-1078
Electronic Edition (link) BibTeX
- Nathan Brown, Ben McKay, François Gilardoni, Johann Gasteiger:
A Graph-Based Genetic Algorithm and Its Application to the Multiobjective Evolution of Median Molecules.
1079-1087
Electronic Edition (link) BibTeX
Molecular Modeling
Biopharmaceutical Chemistry
- Richard D. Beger, John F. Young, Hong Fang:
Discriminant Function Analyses of Liver-Specific Carcinogens.
1107-1110
Electronic Edition (link) BibTeX
- Suzanne W. Sirois, Dongqing Wei, Qishi Du, Kuo-Chen Chou:
Virtual Screening for SARS-CoV Protease Based on KZ7088 Pharmacophore Points.
1111-1122
Electronic Edition (link) BibTeX
- Eva M. Krovat, Thierry Langer:
Impact of Scoring Functions on Enrichment in Docking-Based Virtual Screening: An Application Study on Renin Inhibitors.
1123-1129
Electronic Edition (link) BibTeX
- Aijun Lu, Jiaju Zhou:
Pseudoreceptor Models and 3D-QSAR for Imidazobenzodiazepines at GABAA/BzR Subtypes alphaxbeta3gamma2 [x = 1-3, 5, and 6] via Flexible Atom Receptor Model.
1130-1136
Electronic Edition (link) BibTeX
- Modest von Korff, Matthias Steger:
GPCR-Tailored Pharmacophore Pattern Recognition of Small Molecular Ligands.
1137-1147
Electronic Edition (link) BibTeX
- Alban Lepailleur, Ronan Bureau, Stéphane Lemaître, François Dauphin, Jean-Charles Lancelot, Vincent Contesse, Sébastien Lenglet, Catherine Delarue, Hubert Vaudry, Sylvain Rault:
Molecular Design Based on 3D Pharmacophores. Applications to 5-HT7 Receptors.
1148-1152
Electronic Edition (link) BibTeX
- Jaime Souza Jr., Fábio A. Molfetta, Káthia M. Honório, Regina H. A. Santos, Albérico B. F. da Silva:
A Study on the Antipicornavirus Activity of Flavonoid Compounds (Flavones) by Using Quantum Chemical and Chemometric Methods.
1153-1161
Electronic Edition (link) BibTeX
- Caterina Bissantz, Antoine Logean, Didier Rognan:
High-Throughput Modeling of Human G-Protein Coupled Receptors: Amino Acid Sequence Alignment, Three-Dimensional Model Building, and Receptor Library Screening.
1162-1176
Electronic Edition (link) BibTeX
- Jérôme Hert, Peter Willett, David J. Wilton, Pierre Acklin, Kamal Azzaoui, Edgar Jacoby, Ansgar Schuffenhauer:
Comparison of Fingerprint-Based Methods for Virtual Screening Using Multiple Bioactive Reference Structures.
1177-1185
Electronic Edition (link) BibTeX
- Steven Trohalaki, Ruth Pachter, Kevin T. Geiss, John M. Frazier:
Halogenated Aliphatic Toxicity QSARs Employing Metabolite Descriptors.
1186-1192
Electronic Edition (link) BibTeX
Volume 44,
Number 4,
July 2004
Articles Chemical Information
Chemical Computation
- Xiaoquan Lu, Hongde Liu, Zhonghua Xue, Zhang Qiang:
Maximum Spectrum of Continuous Wavelet Transform and Its Application in Resolving an Overlapped Signal.
1228-1237
Electronic Edition (link) BibTeX
- Ernesto Estrada:
A Protein Folding Degree Measure and Its Dependence on Crystal Packing, Protein Size, Secondary Structure, and Domain Structural Class.
1238-1250
Electronic Edition (link) BibTeX
- S. S. Sheik, Sumit K. Aggarwal, Anindya Poddar, N. Balakrishnan, Krishna Sekar:
A FAST Pattern Matching Algorithm.
1251-1256
Electronic Edition (link) BibTeX
- Xiaojun Yao, Annick Panaye, Jean-Pierre Doucet, Ruisheng Zhang, Haifeng Chen, Mancang Liu, Zhide Hu, Bo Tao Fan:
Comparative Study of QSAR/QSPR Correlations Using Support Vector Machines, Radial Basis Function Neural Networks, and Multiple Linear Regression.
1257-1266
Electronic Edition (link) BibTeX
- C. X. Xue, Ruisheng Zhang, H. X. Liu, Mancang Liu, Zhide Hu, Bo Tao Fan:
Support Vector Machines-Based Quantitative Structure-Property Relationship for the Prediction of Heat Capacity.
1267-1274
Electronic Edition (link) BibTeX
- Ling Xue, Jeffrey W. Godden, Florence L. Stahura, Jürgen Bajorath:
Similarity Search Profiles as a Diagnostic Tool for the Analysis of Virtual Screening Calculations.
1275-1281
Electronic Edition (link) BibTeX
- Michel Deza, Mathieu Dutour, Patrick W. Fowler:
Zigzags, Railroads, and Knots in Fullerenes.
1282-1293
Electronic Edition (link) BibTeX
- James L. Melville, Jonathan D. Hirst:
On the Stability of CoMFA Models.
1294-1300
Electronic Edition (link) BibTeX
- Wei Chen, Jing Huang, Michael K. Gilson:
Identification of Symmetries in Molecules and Complexes.
1301-1313
Electronic Edition (link) BibTeX
- Luca Bellarosa, Patrick W. Fowler, Erwin Lijnen, Michel Deza:
Addition Patterns in Carbon Allotropes: Independence Numbers and d-Codes in the Klein and Related Graphs.
1314-1323
Electronic Edition (link) BibTeX
- Jie Song, Huanwen Tang:
Accurate Classification of Homodimeric vs Other Homooligomeric Proteins Using a New Measure of Information Discrepancy.
1324-1327
Electronic Edition (link) BibTeX
- Mehdi Jalali-Heravi, Anahita Kyani:
Use of Computer-Assisted Methods for the Modeling of the Retention Time of a Variety of Volatile Organic Compounds: A PCA-MLR-ANN Approach.
1328-1335
Electronic Edition (link) BibTeX
- Edward S. Blurock:
Detailed Mechanism Generation. 1. Generalized Reactive Properties as Reaction Class Substructures.
1336-1347
Electronic Edition (link) BibTeX
- Edward S. Blurock:
Detailed Mechanism Generation. 2. Aldehydes, Ketones, and Olefins.
1348-1357
Electronic Edition (link) BibTeX
- Thomas Ott, Albert Kern, Ansgar Schuffenhauer, Maxim Popov, Pierre Acklin, Edgar Jacoby, Ruedi Stoop:
Sequential Superparamagnetic Clustering for Unbiased Classification of High-Dimensional Chemical Data.
1358-1364
Electronic Edition (link) BibTeX
- Alexandre Varnek, Denis Fourches, Vitaly P. Solov'ev, Vladimir E. Baulin, Alexander N. Turanov, Vasili K. Karandashev, Dan C. Fara, Alan R. Katritzky:
"In Silico" Design of New Uranyl Extractants Based on Phosphoryl-Containing Podands: QSPR Studies, Generation and Screening of Virtual Combinatorial Library, and Experimental Tests.
1365-1382
Electronic Edition (link) BibTeX
- Irene Luque Ruiz, Gonzalo Cerruela García, Miguel Ángel Gómez-Nieto:
Representation of the Molecular Topology of Cyclical Structures by Means of Cycle Graphs. 2. Application to Clustering of Chemical Databases.
1383-1393
Electronic Edition (link) BibTeX
- John Binamé, Nathalie Meurice, Laurence Leherte, Janice I. Glasgow, Suzanne Fortier, Daniel P. Vercauteren:
Use of Electron Density Critical Points as Chemical Function-Based Reduced Representations of Pharmacological Ligands.
1394-1401
Electronic Edition (link) BibTeX
- Christoph Helma, Tobias Cramer, Stefan Kramer, Luc De Raedt:
Data Mining and Machine Learning Techniques for the Identification of Mutagenicity Inducing Substructures and Structure Activity Relationships of Noncongeneric Compounds.
1402-1411
Electronic Edition (link) BibTeX
- W. Michael Brown, David L. Vander Jagt:
Creating Artificial Binding Pocket Boundaries To Improve the Efficiency of Flexible Ligand Docking.
1412-1422
Electronic Edition (link) BibTeX
- Jaroslaw Polanski, Rafal Gieleciak, Tomasz Magdziarz, Andrzej Bak:
GRID Formalism for the Comparative Molecular Surface Analysis: Application to the CoMFA Benchmark Steroids, Azo Dyes, and HEPT Derivatives.
1423-1435
Electronic Edition (link) BibTeX
Molecular Modeling
Biopharmaceutical Chemistry
- Rajarshi Guha, Peter C. Jurs:
Development of QSAR Models To Predict and Interpret the Biological Activity of Artemisinin Analogues.
1440-1449
Electronic Edition (link) BibTeX
- M. Letizia Barreca, Angela Rao, Laura De Luca, Maria Zappalà, Cristina Gurnari, Pietro Monforte, Erik De Clercq, Bénédicte Van Maele, Zeger Debyser, Myriam Witvrouw, James M. Briggs, Alba Chimirri:
Efficient 3D Database Screening for Novel HIV-1 IN Inhibitors.
1450-1455
Electronic Edition (link) BibTeX
- Huili Yao, Aurora D. Costache, Daniel S. Sem:
Chemical Proteomic Tool for Ligand Mapping of CYP Antitargets: An NMR-Compatible 3D QSAR Descriptor in the Heme-Based Coordinate System.
1456-1465
Electronic Edition (link) BibTeX
- Joong-Youn Shim, Allyn C. Howlett:
Steric Trigger as a Mechanism for CB1 Cannabinoid Receptor Activation.
1466-1476
Electronic Edition (link) BibTeX
- Christel A. S. Bergström, Carola M. Wassvik, Ulf Norinder, Kristina Luthman, Per Artursson:
Global and Local Computational Models for Aqueous Solubility Prediction of Drug-Like Molecules.
1477-1488
Electronic Edition (link) BibTeX
- Richard D. Beger, Stephen Harris, Qian Xie:
Models of Steroid Binding Based on the Minimum Deviation of Structurally Assigned 13C NMR Spectra Analysis (MiDSASA).
1489-1496
Electronic Edition (link) BibTeX
- Ying Xue, Chun Wei Yap, Li Zhi Sun, Zhi Wei Cao, J. F. Wang, Yu Zong Chen:
Prediction of P-Glycoprotein Substrates by a Support Vector Machine Approach.
1497-1505
Electronic Edition (link) BibTeX
- Hongmao Sun:
Prediction of Chemical Carcinogenicity from Molecular Structure.
1506-1514
Electronic Edition (link) BibTeX
Book Reviews
Errata
- Tingjun Hou, Xiaojie Xu:
ADME Evaluation in Drug Discovery. 2. Prediction of Partition Coefficient by Atom-Additive Approach Based on Atom-Weighted Solvent Accessible Surface Areas [J. Chem. Inf. Comput. Sci. 1058-1067(2003)].
1516
Electronic Edition (link) BibTeX
Volume 44,
Number 5,
September 2004
Articles Chemical Information
- A. M. Livshits, Yu. E. Lozovik:
Cut-and-Unfold Approach to Fullerene Enumeration.
1517-1520
Electronic Edition (link) BibTeX
- Douglas J. Klein, José Luis Palacios, Milan Randic, Nenad Trinajstic:
Random Walks and Chemical Graph Theory.
1521-1525
Electronic Edition (link) BibTeX
- Craig L. Senese, José S. Duca, Dahua Pan, Anton J. Hopfinger, Yufeng Tseng:
4D-Fingerprints, Universal QSAR and QSPR Descriptors.
1526-1539
Electronic Edition (link) BibTeX
- Kristin Tøndel:
Prediction of Homology Model Quality with Multivariate Regression.
1540-1551
Electronic Edition (link) BibTeX
- Erwin Lijnen, Arnout Ceulemans:
Oriented 2-Cell Embeddings of a Graph and Their Symmetry Classification: Generating Algorithms and Case Study of the Möbius-Kantor Graph.
1552-1564
Electronic Edition (link) BibTeX
Chemical Computation
- István Lukovits:
Resonance Energy in Graphite.
1565-1570
Electronic Edition (link) BibTeX
- Wei Zhang, Tingjun Hou, Xuebin Qiao, Xiaojie Xu:
Some Basic Data Structures and Algorithms for Chemical Generic Programming.
1571-1575
Electronic Edition (link) BibTeX
- César Hervás-Martínez, Manuel Silva, Juan Manuel Serrano, Eva Orejuela:
Heuristic Extraction of Rules in Pruned Artificial Neural Networks Models Used for Quantifying Highly Overlapping Chromatographic Peaks.
1576-1584
Electronic Edition (link) BibTeX
- Tingjun Hou, Wei Zhang, Ke Xia, Xuebin Qiao, Xiaojie Xu:
ADME Evaluation in Drug Discovery. 5. Correlation of Caco-2 Permeation with Simple Molecular Properties.
1585-1600
Electronic Edition (link) BibTeX
- Daniel J. Graham, Christopher Malarkey, Matthew V. Schulmerich:
Information Content in Organic Molecules: Quantification and Statistical Structure via Brownian Processing.
1601-1611
Electronic Edition (link) BibTeX
- Daniel J. Graham, Matthew V. Schulmerich:
Information Content in Organic Molecules: Reaction Pathway Analysis via Brownian Processing.
1612-1622
Electronic Edition (link) BibTeX
- Raghuraman Venkatapathy, Chandrika J. Moudgal, Robert M. Bruce:
Assessment of the Oral Rat Chronic Lowest Observed Adverse Effect Level Model in TOPKAT, a QSAR Software Package for Toxicity Prediction.
1623-1629
Electronic Edition (link) BibTeX
- Ying Xue, Z. R. Li, Chun Wei Yap, Li Zhi Sun, Xin Chen, Yu Zong Chen:
Effect of Molecular Descriptor Feature Selection in Support Vector Machine Classification of Pharmacokinetic and Toxicological Properties of Chemical Agents.
1630-1638
Electronic Edition (link) BibTeX
- Santiago Melchor, José A. Dobado Jimez:
CoNTub: An Algorithm for Connecting Two Arbitrary Carbon Nanotubes.
1639-1646
Electronic Edition (link) BibTeX
- Peter Tiño, Ian T. Nabney, Bruce S. Williams, Jens Lösel, Yi Sun:
Nonlinear Prediction of Quantitative Structure-Activity Relationships.
1647-1653
Electronic Edition (link) BibTeX
- Christoph Rücker, Ralf Gugisch, Adalbert Kerber:
Manual Construction and Mathematics- and Computer-Aided Counting of Stereoisomers. The Example of Oligoinositols.
1654-1665
Electronic Edition (link) BibTeX
- Bo Liao, Tian-Ming Wang:
Analysis of Similarity/Dissimilarity of DNA Sequences Based on Nonoverlapping Triplets of Nucleotide Bases.
1666-1670
Electronic Edition (link) BibTeX
- Oliver Trapp:
Evaluation and Prediction of Stereoisomerizations in Comprehensive Two-Dimensional Chromatography.
1671-1679
Electronic Edition (link) BibTeX
- Armando Navarro-Vázquez, Juan Carlos Cobas, Francisco Javier Sardina, Jorge Casanueva, Ernesto Díez:
A Graphical Tool for the Prediction of Vicinal Proton-Proton 3JHH Coupling Constants.
1680-1685
Electronic Edition (link) BibTeX
- Vishwesh Venkatraman, Andrew R. Dalby, Zheng Rong Yang:
Evaluation of Mutual Information and Genetic Programming for Feature Selection in QSAR.
1686-1692
Electronic Edition (link) BibTeX
- C. X. Xue, Ruisheng Zhang, H. X. Liu, Xiaojun Yao, Mancang Liu, Zhide Hu, Bo Tao Fan:
QSAR Models for the Prediction of Binding Affinities to Human Serum Albumin Using the Heuristic Method and a Support Vector Machine.
1693-1700
Electronic Edition (link) BibTeX
- Alexandru T. Balaban, Milan Randic:
Partitioning of pi-Electrons in Rings of Polycyclic Conjugated Hydrocarbons. 5. Nonalternant Compounds.
1701-1707
Electronic Edition (link) BibTeX
- Andreas Bender, Hamse Y. Mussa, Robert C. Glen, Stephan Reiling:
Similarity Searching of Chemical Databases Using Atom Environment Descriptors (MOLPRINT 2D): Evaluation of Performance.
1708-1718
Electronic Edition (link) BibTeX
- Shinsaku Fujita:
Group-Theoretical Discussion on the E/Z-Nomenclature for Ethylene Derivatives. Discrimination between RS-Stereoisomeric Groups and Stereoisomeric Groups.
1719-1726
Electronic Edition (link) BibTeX
- Jesús Jover, Ramón Bosque, Joaquim Sales:
Determination of Lithium Cation Basicity from Molecular Structure.
1727-1736
Electronic Edition (link) BibTeX
- Sergey G. Molodtsov, Mikhail E. Elyashberg, Kirill A. Blinov, Antony J. Williams, Eduard R. Martirosian, Gary E. Martin, Brent Lefebvre:
Structure Elucidation from 2D NMR Spectra Using the StrucEluc Expert System: Detection and Removal of Contradictions in the Data.
1737-1751
Electronic Edition (link) BibTeX
- Guangyu Sun, Johannes H. Voigt, Igor V. Filippov, Victor E. Marquez, Marc C. Nicklaus:
PROSIT: Pseudo-Rotational Online Service and Interactive Tool, Applied to a Conformational Survey of Nucleosides and Nucleotides.
1752-1762
Electronic Edition (link) BibTeX
- Mulaisho Mwense, Xue Zhong Wang, Frances V. Buontempo, Nigel Horan, Anita Young, Daniel Osborn:
Prediction of Noninteractive Mixture Toxicity of Organic Compounds Based on a Fuzzy Set Method.
1763-1773
Electronic Edition (link) BibTeX
- Chong Hak Chae, Sung-Eun Yoo, Whanchul Shin:
Novel Receptor Surface Approach for 3D-QSAR: The Weighted Probe Interaction Energy Method.
1774-1787
Electronic Edition (link) BibTeX
Molecular Modeling
Biopharmaceutical Chemistry
- Felix Deanda, Eugene L. Stewart:
Application of the PharmPrint Methodology to Two Protein Kinases.
1803-1809
Electronic Edition (link) BibTeX
- Brett A. Tounge, Charles H. Reynolds:
Defining Privileged Reagents Using Subsimilarity Comparison.
1810-1815
Electronic Edition (link) BibTeX
- Martin Thimm, Andrean Goede, Stefan Hougardy, Robert Preissner:
Comparison of 2D Similarity and 3D Superposition. Application to Searching a Conformational Drug Database.
1816-1822
Electronic Edition (link) BibTeX
- Ying Liu:
A Comparative Study on Feature Selection Methods for Drug Discovery.
1823-1828
Electronic Edition (link) BibTeX
- Antonio Macchiarulo, Gabriele Costantino, Mirco Meniconi, Karin Pleban, Gerhard Ecker, Daniele Bellocchi, Roberto Pellicciari:
Insights into Phenylalanine Derivatives Recognition of VLA-4 Integrin: From a Pharmacophoric Study to 3D-QSAR and Molecular Docking Analyses.
1829-1839
Electronic Edition (link) BibTeX
- Martin Whittle, Valerie J. Gillet, Peter Willett, Alexander Alex, Jens Loesel:
Enhancing the Effectiveness of Virtual Screening by Fusing Nearest Neighbor Lists: A Comparison of Similarity Coefficients.
1840-1848
Electronic Edition (link) BibTeX
- Theodora M. Steindl, Thierry Langer:
Influenza Virus Neuraminidase Inhibitors: Generation and Comparison of Structure-Based and Common Feature Pharmacophore Hypotheses and Their Application in Virtual Screening.
1849-1856
Electronic Edition (link) BibTeX
- Keng-Chang Tsai, Thy-Hou Lin:
A Ligand-Based Molecular Modeling Study on Some Matrix Metalloproteinase-1 Inhibitors Using Several 3D QSAR Techniques.
1857-1871
Electronic Edition (link) BibTeX
- Gregor Mlinsek, Marjana Novic, Miha Kotnik, Tomaz Solmajer:
Enzyme Binding Selectivity Prediction: alpha-Thrombin vs Trypsin Inhibition.
1872-1882
Electronic Edition (link) BibTeX
Computer Software Reviews
Volume 44,
Number 6,
November 2004
Articles Chemical Information
Chemical Computation
- Robert P. Sheridan, Bradley P. Feuston, Vladimir N. Maiorov, Simon K. Kearsley:
Similarity to Molecules in the Training Set Is a Good Discriminator for Prediction Accuracy in QSAR.
1912-1928
Electronic Edition (link) BibTeX
- Andrew Smellie:
Accelerated K-Means Clustering in Metric Spaces.
1929-1935
Electronic Edition (link) BibTeX
- Ying Liu:
Active Learning with Support Vector Machine Applied to Gene Expression Data for Cancer Classification.
1936-1941
Electronic Edition (link) BibTeX
- Matthew D. Kelly, Ricardo L. Mancera:
Expanded Interaction Fingerprint Method for Analyzing Ligand Binding Modes in Docking and Structure-Based Drug Design.
1942-1951
Electronic Edition (link) BibTeX
- Yizong Cheng, Anping Liu, Yuping Guo, Xiaoyang Qi:
Computational Models for the Helix Tilt Angle.
1952-1960
Electronic Edition (link) BibTeX
- Miguel X. Fernandes, Visvaldas Kairys, Michael K. Gilson:
Comparing Ligand Interactions with Multiple Receptors via Serial Docking.
1961-1970
Electronic Edition (link) BibTeX
- Christian Merkwirth, Harald Mauser, Tanja Schulz-Gasch, Olivier Roche, Martin Stahl, Thomas Lengauer:
Ensemble Methods for Classification in Cheminformatics.
1971-1978
Electronic Edition (link) BibTeX
- H. X. Liu, C. X. Xue, Ruisheng Zhang, Xiaojun Yao, Mancang Liu, Zhide Hu, Bo Tao Fan:
Quantitative Prediction of logk of Peptides in High-Performance Liquid Chromatography Based on Molecular Descriptors by Using the Heuristic Method and Support Vector Machine.
1979-1986
Electronic Edition (link) BibTeX
- Scheila Furtado Braga, Douglas Soares Galvão:
Benzo[c]quinolizin-3-ones Theoretical Investigation: SAR Analysis and Application to Nontested Compounds.
1987-1997
Electronic Edition (link) BibTeX
- Yulia V. Borodina, A. Rudik, Dmitrii Filimonov, N. Kharchevnikova, A. Dmitriev, V. Blinova, Vladimir Poroikov:
A New Statistical Approach to Predicting Aromatic Hydroxylation Sites. Comparison with Model-Based Approaches.
1998-2009
Electronic Edition (link) BibTeX
- Yovani Marrero-Ponce:
Linear Indices of the "Molecular Pseudograph's Atom Adjacency Matrix": Definition, Significance-Interpretation, and Application to QSAR Analysis of Flavone Derivatives as HIV-1 Integrase Inhibitors.
2010-2026
Electronic Edition (link) BibTeX
- Qi Shen, Jian-Hui Jiang, Chen-Xu Jiao, Shuang-Yan Huan, Guo-Li Shen, Ru-Qin Yu:
Optimized Partition of Minimum Spanning Tree for Piecewise Modeling by Particle Swarm Algorithm. QSAR Studies of Antagonism of Angiotensin II Antagonists.
2027-2031
Electronic Edition (link) BibTeX
- Ling Xue, Florence L. Stahura, Jürgen Bajorath:
Similarity Search Profiling Reveals Effects of Fingerprint Scaling in Virtual Screening.
2032-2039
Electronic Edition (link) BibTeX
- C. Y. Zhao, Ruisheng Zhang, H. X. Liu, C. X. Xue, S. G. Zhao, X. F. Zhou, Mancang Liu, Bo Tao Fan:
Diagnosing Anorexia Based on Partial Least Squares, Back Propagation Neural Network, and Support Vector Machines.
2040-2046
Electronic Edition (link) BibTeX
- Guo-Zheng Li, Jie Yang, Hai-Feng Song, Shang-Sheng Yang, Wen-Cong Lu, Nian-yi Chen:
Semiempirical Quantum Chemical Method and Artificial Neural Networks Applied for lambdamax Computation of Some Azo Dyes.
2047-2050
Electronic Edition (link) BibTeX
- Kai Ludwig, Bernd Speiser:
EChem++-An Object-Oriented Problem Solving Environment for Electrochemistry. 2. The Kinetic Facilities of Ecco-A Compiler for (Electro-)Chemistry.
2051-2060
Electronic Edition (link) BibTeX
- Jane P. F. Bai, Andrey Utis, Gordon M. Crippen, Han-Dan He, Volker Fischer, Robert Tullman, He-Qun Yin, Cheng-Pang Hsu, Lan Jiang, Kin-Kai Hwang:
Use of Classification Regression Tree in Predicting Oral Absorption in Humans.
2061-2069
Electronic Edition (link) BibTeX
- Christoph Rücker, Markus Meringer, Adalbert Kerber:
QSPR Using MOLGEN-QSPR: The Example of Haloalkane Boiling Points.
2070-2076
Electronic Edition (link) BibTeX
- Tadeusz Marek Krygowski, Halina Szatylowicz, Joanna E. Zachara:
How H-Bonding Affects Aromaticity of the Ring in Variously Substituted Phenol Complexes with Bases. 4. Molecular Geometry as a Source of Chemical Information.
2077-2082
Electronic Edition (link) BibTeX
- Dahua Pan, Manisha Iyer, Jianzhong Liu, Yi Li, Anton J. Hopfinger:
Constructing Optimum Blood Brain Barrier QSAR Models Using a Combination of 4D-Molecular Similarity Measures and Cluster Analysis.
2083-2098
Electronic Edition (link) BibTeX
- Jian Wan, Li Zhang, Guangfu Yang, Chang-Guo Zhan:
Quantitative Structure-Activity Relationship for Cyclic Imide Derivatives of Protoporphyrinogen Oxidase Inhibitors: A Study of Quantum Chemical Descriptors from Density Functional Theory.
2099-2105
Electronic Edition (link) BibTeX
- Kai-Tai Fang, Hong Yin, Yi-Zeng Liang:
New Approach by Kriging Models to Problems in QSAR.
2106-2113
Electronic Edition (link) BibTeX
- Renxiao Wang, Yipin Lu, Xueliang Fang, Shaomeng Wang:
An Extensive Test of 14 Scoring Functions Using the PDBbind Refined Set of 800 Protein-Ligand Complexes.
2114-2125
Electronic Edition (link) BibTeX
Molecular Modeling
- Petr Dobes, Jan Kmunícek, Vladimír Mikes, Jirí Damborský:
Binding of Fatty Acids to beta-Cryptogein: Quantitative Structure-Activity Relationships and Design of Selective Protein Mutants.
2126-2132
Electronic Edition (link) BibTeX
- Ian J. Bruno, Jason C. Cole, Magnus Kessler, Jie Luo, W. D. Sam Motherwell, Lucy H. Purkis, Barry R. Smith, Robin Taylor, Richard I. Cooper, Stephanie E. Harris, A. Guy Orpen:
Retrieval of Crystallographically-Derived Molecular Geometry Information.
2133-2144
Electronic Edition (link) BibTeX
Biopharmaceutical Chemistry
- Gavin Harper, Gianpaolo Bravi, Stephen D. Pickett, Jameed Hussain, Darren V. S. Green:
The Reduced Graph Descriptor in Virtual Screening and Data-Driven Clustering of High-Throughput Screening Data.
2145-2156
Electronic Edition (link) BibTeX
- Nicolas Baurin, Fareed Aboul-Ela, Xavier Barril, Ben Davis, Martin Drysdale, Brian Dymock, Harry Finch, Christophe Fromont, Christine M. Richardson, Heather Simmonite, Roderick E. Hubbard:
Design and Characterization of Libraries of Molecular Fragments for Use in NMR Screening against Protein Targets.
2157-2166
Electronic Edition (link) BibTeX
- Zhigang Zhou, Jeffry D. Madura:
CoMFA 3D-QSAR Analysis of HIV-1 RT Nonnucleoside Inhibitors, TIBO Derivatives Based on Docking Conformation and Alignment.
2167-2178
Electronic Edition (link) BibTeX
- Rajarshi Guha, Peter C. Jurs:
Development of Linear, Ensemble, and Nonlinear Models for the Prediction and Interpretation of the Biological Activity of a Set of PDGFR Inhibitors.
2179-2189
Electronic Edition (link) BibTeX
- James R. Arnold, Keith W. Burdick, Scott C.-H. Pegg, Samuel Toba, Michelle L. Lamb, Irwin D. Kuntz:
SitePrint: Three-Dimensional Pharmacophore Descriptors Derived from Protein Binding Sites for Family Based Active Site Analysis, Classification, and Drug Design.
2190-2198
Electronic Edition (link) BibTeX
- Aziz Yasri, Didier Berthelot, Harry Gijsen, Theo Thielemans, Patrick Marichal, Michael Engels, Jan Hoflack:
REALISIS: A Medicinal Chemistry-Oriented Reagent Selection, Library Design, and Profiling Platform.
2199-2206
Electronic Edition (link) BibTeX
- Erik Nordling, Evert J. Homan:
Generalization of a Targeted Library Design Protocol: Application to 5-HT7 Receptor Ligands.
2207-2215
Electronic Edition (link) BibTeX
- Anthony E. Klon, Meir Glick, John W. Davies:
Application of Machine Learning To Improve the Results of High-Throughput Docking Against the HIV-1 Protease.
2216-2224
Electronic Edition (link) BibTeX
Computer Software Reviews
Copyright © Sun May 17 00:07:38 2009
by Michael Ley (ley@uni-trier.de)
