Volume 42,
Number 1,
January 2002
Chemical Information
Chemical Computation
- Knut Baumann:
An Alignment-Independent Versatile Structure Descriptor for QSAR and QSPR Based on the Distribution of Molecular Features.
26-35
Electronic Edition (link) BibTeX
- Frank Hoehn, Ekkehard Lindner, Hermann A. Mayer, Thomas Hermle, Wolfgang Rosenstiel:
Neural Networks Evaluating NMR Data: An Approach To Visualize Similarities and Relationships of Sol-Gel Derived Inorganic-Organic and Organometallic Hybrid Polymers1.
36-45
Electronic Edition (link) BibTeX
- Wolf-Dietrich Ihlenfeldt, Johannes H. Voigt, Bruno Bienfait, Frank Oellien, Marc C. Nicklaus:
Enhanced CACTVS Browser of the Open NCI Database.
46-57
Electronic Edition (link) BibTeX
- Takayuki Kotani, Kunihiko Higashiura:
Rapid Evaluation of Molecular Shape Similarity Index Using Pairwise Calculation of the Nearest Atomic Distances.
58-63
Electronic Edition (link) BibTeX
- Ming Zhang, Lydia E. Kavraki:
A New Method for Fast and Accurate Derivation of Molecular Conformations.
64-70
Electronic Edition (link) BibTeX
- Alan R. Katritzky, Andre Lomaka, Ruslan Petrukhin, Ritu Jain, Mati Karelson, Ann E. Visser, Robin D. Rogers:
QSPR Correlation of the Melting Point for Pyridinium Bromides, Potential Ionic Liquids.
71-74
Electronic Edition (link) BibTeX
- Yeong Suk Kim, Jae Hyun Kim, Jung Sup Kim, Kyoung Tai No:
Prediction of Glass Transition Temperature (Tg) of Some Compounds in Organic Electroluminescent Devices with Their Molecular Properties.
75-81
Electronic Edition (link) BibTeX
- Svetlana Markovic, Zoran Markovic, Johan P. Engelbrecht, Robert I. McCrindle:
Spectral Moments of Polycyclic Aromatic Hydrocarbons. Solution of a Kinetic Problem.
82-86
Electronic Edition (link) BibTeX
- Jeffrey W. Godden, Jürgen Bajorath:
Chemical Descriptors with Distinct Levels of Information Content and Varying Sensitivity to Differences between Selected Compound Databases Identified by SE-DSE Analysis.
87-93
Electronic Edition (link) BibTeX
- Brian E. Mattioni, Peter C. Jurs:
Development of Quantitative Structure-Activity Relationship and Classification Models for a Set of Carbonic Anhydrase Inhibitors.
94-102
Electronic Edition (link) BibTeX
- Robert P. Sheridan:
The Most Common Chemical Replacements in Drug-Like Compounds.
103-108
Electronic Edition (link) BibTeX
- Swati Puri, James S. Chickos, William J. Welsh:
Three-Dimensional Quantitative Structure-Property Relationship (3D-QSPR) Models for Prediction of Thermodynamic Properties of Polychlorinated Biphenyls (PCBs): Enthalpy of Sublimation.
109-116
Electronic Edition (link) BibTeX
- Dimitris K. Agrafiotis, Dmitrii N. Rassokhin:
A Fractal Approach for Selecting an Appropriate Bin Size for Cell-Based Diversity Estimation.
116-122
Electronic Edition (link) BibTeX
Biopharmaceutical Chemistry
Computer Software Reviews
Volume 42,
Number 2,
March 2002
Chemical Information
Chemical Computation
- Marko Golicnik:
On a Nonelementary Progress Curve Equation and Its Application in Enzyme Kinetics.
157-161
Electronic Edition (link) BibTeX
- Denise Yaffe, Yoram Cohen, Gabriela Espinosa, Alex Arenas, Francesc Giralt:
Fuzzy ARTMAP and Back-Propagation Neural Networks Based Quantitative Structure-Property Relationships (QSPRs) for Octanol-Water Partition Coefficient of Organic Compounds.
162-183
Electronic Edition (link) BibTeX
- Jaroslaw Polanski, Rafal Gieleciak, Andrzej Bak:
The Comparative Molecular Surface Analysis (COMSA) - A Nongrid 3D QSAR Method by a Coupled Neural Network and PLS System: Predicting pKa Values of Benzoic and Alkanoic Acids.
184-191
Electronic Edition (link) BibTeX
- Xueliang Fang, Shaomeng Wang:
A Web-Based 3D-Database Pharmacophore Searching Tool for Drug Discovery.
192-198
Electronic Edition (link) BibTeX
- Jianhua Yao, Bo Tao Fan, Jean-Pierre Doucet, Annick Panaye, Jianfeng Li, Chuantao Sun, Shengang Yuan:
SIRS-SS: A System for Simulating IR/Raman Spectra, 2. Procedures and Performance.
199-207
Electronic Edition (link) BibTeX
- András Németh, Tamás Vidóczy, Károly Héberger, Zsolt Kúti, János Wágner:
MECHGEN: Computer Aided Generation and Reduction of Reaction Mechanisms.
208-214
Electronic Edition (link) BibTeX
- Daniel J. Graham:
Information and Organic Molecules: Structure Considerations via Integer Statistics.
215-221
Electronic Edition (link) BibTeX
- Zhixiang Yin, Fengyue Zhang, Jin Xu:
A Chinese Postman Problem Based on DNA Computing.
222-224
Electronic Edition (link) BibTeX
- Alan R. Katritzky, Ritu Jain, Andre Lomaka, Ruslan Petrukhin, Mati Karelson, Ann E. Visser, Robin D. Rogers:
Correlation of the Melting Points of Potential Ionic Liquids (Imidazolium Bromides and Benzimidazolium Bromides) Using the CODESSA Program.
225-231
Electronic Edition (link) BibTeX
- Brian E. Mattioni, Peter C. Jurs:
Prediction of Glass Transition Temperatures from Monomer and Repeat Unit Structure Using Computational Neural Networks.
232-240
Electronic Edition (link) BibTeX
- Jens Meiler, Erdogan Sanli, Jochen Junker, Reinhard Meusinger, Thomas Lindel, Martin Will, Walter Maier, Matthias Köck:
Validation of Structural Proposals by Substructure Analysis and 13C NMR Chemical Shift Prediction.
241-248
Electronic Edition (link) BibTeX
- Sergei V. Trepalin, Vadim A. Gerasimenko, Andrey V. Kozyukov, Nikolay P. Savchuk, Andrey A. Ivaschenko:
New Diversity Calculations Algorithms Used for Compound Selection.
249-258
Electronic Edition (link) BibTeX
- Marc L. Mansfield, David G. Covell, Robert L. Jernigan:
A New Class of Molecular Shape Descriptors, 1. Theory and Properties.
259-273
Electronic Edition (link) BibTeX
- Lei Nie, Shouguo Wu, Xiangqin Lin, Longzhen Zheng, Lei Rui:
Approximate Derivative Calculated by Using Continuous Wavelet Transform.
274-283
Electronic Edition (link) BibTeX
- Zun Yao Wang, Toshio Watanabe, Ohgi Takahashi, Kenji Morihashi, Osamu Kikuchi:
Reaction Space Map Representation of the Chlorination/Dechlorination Reactions of Polychlorobenzenes.
284-289
Electronic Edition (link) BibTeX
- Hlaing Hlaing Maw, Lowell H. Hall:
E-State Modeling of HIV-1 Protease Inhibitor Binding Independent of 3D Information.
290-298
Electronic Edition (link) BibTeX
- Swati Puri, James S. Chickos, William J. Welsh:
Three-Dimensional Quantitative Structure-Property Relationship (3D-QSPR) Models for Prediction of Thermodynamic Properties of Polychlorinated Biphenyls (PCBs): Enthalpy of Vaporization.
299-304
Electronic Edition (link) BibTeX
- John W. Raymond, Eleanor J. Gardiner, Peter Willett:
Heuristics for Similarity Searching of Chemical Graphs Using a Maximum Common Edge Subgraph Algorithm.
305-316
Electronic Edition (link) BibTeX
- Xavier Gironés, Ramon Carbó-Dorca:
Using Molecular Quantum Similarity Measures under Stochastic Transformation To Describe Physical Properties of Molecular Systems.
317-325
Electronic Edition (link) BibTeX
- Gustavo A. Arteca:
Analytical Estimation of Scaling Behavior for the Entanglement Complexity of a Bond Network.
326-330
Electronic Edition (link) BibTeX
- Amit Kulkarni, Yi Han, Anton J. Hopfinger:
Predicting Caco-2 Cell Permeation Coefficients of Organic Molecules Using Membrane-Interaction QSAR Analysis.
331-342
Electronic Edition (link) BibTeX
Molecular Modeling
Biopharmaceutical Chemistry
- Valerie J. Gillet, Wael Khatib, Peter Willett, Peter J. Fleming, Darren V. S. Green:
Combinatorial Library Design Using a Multiobjective Genetic Algorithm.
375-385
Electronic Edition (link) BibTeX
- Sabry El-Taher, K. M. El-sawy, Rifaat Hilal:
Electronic Structure of Some Adenosine Receptor Antagonists. VQSAR Investigation.
386-392
Electronic Edition (link) BibTeX
- Paul E. Blower Jr., Michael Fligner, Joseph Verducci, Jeffrey Bjoraker:
On Combining Recursive Partitioning and Simulated Annealing To Detect Groups of Biologically Active Compounds.
393-404
Electronic Edition (link) BibTeX
- Steffen Schmidt, Peer Bork, Thomas Dandekar:
A Versatile Structural Domain Analysis Server Using Profile Weight Matrices.
405-407
Electronic Edition (link) BibTeX
- Fumiyoshi Yamashita, Shin-ichi Fujiwara, Mitsuru Hashida:
The "Latent Membrane Permeability" Concept: QSPR Analysis of Inter/Intralaboratorically Variable Caco-2 Permeability.
408-413
Electronic Edition (link) BibTeX
- Fred A. Hamprecht, Walter Thiel, Wilfred F. van Gunsteren:
Chemical Library Subset Selection Algorithms: A Unified Derivation Using Spatial Statistics.
414-428
Electronic Edition (link) BibTeX
- Ronan Bureau, Cyril Daveu, Jean-Charles Lancelot, Sylvain Rault:
Molecular Design Based on 3D-Pharmacophore. Application to 5-HT Subtypes Receptors.
429-436
Electronic Edition (link) BibTeX
- György M. Keserü, László Molnár:
METAPRINT: A Metabolic Fingerprint. Application to Cassette Design for High-Throughput ADME Screening.
437-444
Electronic Edition (link) BibTeX
Volume 42,
Number 3,
May 2002
Perspective
Chemical Information
- Markus Vöge, Anthony J. Guttmann, Iwan Jensen:
On the Number of Benzenoid Hydrocarbons.
456-466
Electronic Edition (link) BibTeX
- Stephen Adams:
Information Sources on Post-Grant Actions to Pharmaceutical Patents.
467-472
Electronic Edition (link) BibTeX
- Qian Dong, Xinjian Yan, Randolph C. Wilhoit, Xiangrong Hong, Robert D. Chirico, Vladimir V. Diky, Michael Frenkel:
Data Quality Assurance for Thermophysical Property Databases - Applications to the TRC SOURCE Data System.
473-480
Electronic Edition (link) BibTeX
- Xuebin Qiao, Tingjun Hou, Wei Zhang, SenLi Guo, Xiaojie Xu:
A 3D Structure Database of Components from Chinese Traditional Medicinal Herbs.
481-489
Electronic Edition (link) BibTeX
Chemical Computation
- Jan Cz. Dobrowolski:
On the Belt and Moebius Isomers of the Coronene Molecule.
490-499
Electronic Edition (link) BibTeX
- Michael Daszykowski, Beata Walczak, Desire L. Massart:
Looking for Natural Patterns in Analytical Data, 2. Tracing Local Density with OPTICS.
500-507
Electronic Edition (link) BibTeX
- Rudolf Kiralj, Márcia M. C. Ferreira:
Predicting Bond Lengths in Planar Benzenoid Polycyclic Aromatic Hydrocarbons: A Chemometric Approach.
508-523
Electronic Edition (link) BibTeX
- Yachun Liu, Jin Xu, Linqiang Pan, Shiying Wang:
DNA Solution of a Graph Coloring Problem.
524-528
Electronic Edition (link) BibTeX
- Yachun Liu, Xiaofeng Guo, Jin Xu, Linqiang Pan, Shixing Wang:
Some Notes on 2-D Graphical Representation of DNA Sequence.
529-533
Electronic Edition (link) BibTeX
- Jan Turulski, Jan Niedzielski:
Use of Graph Theory in Thermodynamics of Phase Equilibria.
534-539
Electronic Edition (link) BibTeX
- Oleg A. Raevsky, Sergey V. Trepalin, Helen P. Trepalina, Vadim A. Gerasimenko, Olga E. Raevskaja:
SLIPPER-2001 - Software for Predicting Molecular Properties on the Basis of Physicochemical Descriptors and Structural Similarity.
540-549
Electronic Edition (link) BibTeX
- Florence L. Stahura, Jeffrey W. Godden, Jürgen Bajorath:
Differential Shannon Entropy Analysis Identifies Molecular Property Descriptors that Predict Aqueous Solubility of Synthetic Compounds with High Accuracy in Binary QSAR Calculations.
550-558
Electronic Edition (link) BibTeX
- Eduardo J. Delgado, Joel B. Alderete:
On the Calculation of Henry's Law Constants of Chlorinated Benzenes in Water from Semiempirical Quantum Chemical Methods.
559-563
Electronic Edition (link) BibTeX
- Robert Ponec, Xavier Gironés, Ramon Carbó-Dorca:
Molecular Basis of Linear Free Energy Relationships. The Nature of Inductive Effect in Aliphatic Series.
564-570
Electronic Edition (link) BibTeX
- Gordon G. Cash, Sandi Klavzar, Marko Petkovsek:
Three Methods for Calculation of the Hyper-Wiener Index of Molecular Graphs.
571-576
Electronic Edition (link) BibTeX
- Bärbel M. R. Stadler, Peter F. Stadler:
Generalized Topological Spaces in Evolutionary Theory and Combinatorial Chemistry.
577-585
Electronic Edition (link) BibTeX
- Mohamed Nohair, Driss Zakarya, A. Berrada:
Autocorrelation Method Adapted To Generate New Atomic Environments: Application for the Prediction of 13-C Chemical Shifts of Alkanes.
586-591
Electronic Edition (link) BibTeX
- Y. H. Xiang, Mancang Liu, X. Y. Zhang, Ruisheng Zhang, Z. D. Hu, Bo Tao Fan, Jean-Pierre Doucet, Annick Panaye:
Quantitative Prediction of Liquid Chromatography Retention of N-Benzylideneanilines Based on Quantum Chemical Parameters and Radial Basis Function Neural Network.
592-597
Electronic Edition (link) BibTeX
- Chitrani Medhi:
The Models of Proton Assisted and the Unassisted Formation of CGC Base Triplets.
598-601
Electronic Edition (link) BibTeX
- Lu Xu, Jia-An Yang, Ya-Ping Wu:
Effective Descriptions of Molecular Structures and the Quantitative Structure-Activity Relationship Studies.
602-606
Electronic Edition (link) BibTeX
- Kari Tuppurainen, Marja Viisas, Reino Laatikainen, Mikael Peräkylä:
Evaluation of a Novel Electronic Eigenvalue (EEVA) Molecular Descriptor for QSAR/QSPR Studies: Validation Using a Benchmark Steroid Data Set.
607-613
Electronic Edition (link) BibTeX
- Patrick Fontana, Ernö Pretsch:
Automatic Spectra Interpretation, Structure Generation, and Ranking.
614-619
Electronic Edition (link) BibTeX
- Davor Juretic, Larisa Zoranic, Damir Zucic:
Basic Charge Clusters and Predictions of Membrane Protein Topology.
620-632
Electronic Edition (link) BibTeX
- Norbert Laube, Vera Labedzke, Stefan Hergarten, Albrecht Hesse:
Determination of Urinary Calcium-Oxalate Formation Risk with BONN-Risk-Index and EQUIL Applied to a Family.
633-639
Electronic Edition (link) BibTeX
- Christoph Rücker, Gerta Rücker, Markus Meringer:
Exploring the Limits of Graph Invariant- and Spectrum-Based Discrimination of (Sub)structures.
640-650
Electronic Edition (link) BibTeX
- Kimberly Rose, Lowell H. Hall, Lemont B. Kier:
Modeling Blood-Brain Barrier Partitioning Using the Electrotopological State.
651-666
Electronic Edition (link) BibTeX
- Chenzhong Cao, Hua Yuan:
On Molecular Polarizability, 4. Evaluation of the Ionization Potential for Alkanes and Alkenes with Polarizability.
667-672
Electronic Edition (link) BibTeX
- Jen-Shiang K. Yu, Chin-Hui Yu:
Recent Advances in PC-Linux Systems for Electronic Structure Computations by Optimized Compilers and Numerical Libraries.
673-681
Electronic Edition (link) BibTeX
- Viviana Consonni, Roberto Todeschini, Manuela Pavan:
Structure/Response Correlations and Similarity/Diversity Analysis by GETAWAY Descriptors, 1. Theory of the Novel 3D Molecular Descriptors.
682-692
Electronic Edition (link) BibTeX
- Viviana Consonni, Roberto Todeschini, Manuela Pavan, Paola Gramatica:
Structure/Response Correlations and Similarity/Diversity Analysis by GETAWAY Descriptors, 2. Application of the Novel 3D Molecular Descriptors to QSAR/QSPR Studies.
693-705
Electronic Edition (link) BibTeX
- Antonija Lesar, Milan Hodoscek:
Transition State Structure and Energetics of the N2O + X (X = Cl, Br) Reactions.
706-711
Electronic Edition (link) BibTeX
Molecular Modeling
Biopharmaceutical Chemistry
Computer Software Reviews
Volume 42,
Number 4,
July 2002
Chemical Information
Chemical Computation
- Simona Funar-Timofei, Gerrit Schüürmann:
Comparative Molecular Field Analysis (CoMFA) of Anionic Azo Dye-Fiber Affinities I: Gas-Phase Molecular Orbital Descriptors.
788-795
Electronic Edition (link) BibTeX
- Li Xing, Robert C. Glen:
Novel Methods for the Prediction of logP, pKa, and logD.
796-805
Electronic Edition (link) BibTeX
- Lars Carlsen, Dorte B. Lerche, Peter B. Sørensen:
Improving the Predicting Power of Partial Order Based QSARs through Linear Extensions.
806-811
Electronic Edition (link) BibTeX
- Alexandre Varnek, Georges Wipff, Vitaly P. Solov'ev, A. F. Solotnov:
Assessment of the Macrocyclic Effect for the Complexation of Crown-Ethers with Alkali Cations Using the Substructural Molecular Fragments Method.
812-829
Electronic Edition (link) BibTeX
- William L. Fitch, Malcolm McGregor, Alan R. Katritzky, Andre Lomaka, Ruslan Petrukhin, Mati Karelson:
Prediction of Ultraviolet Spectral Absorbance Using Quantitative Structure-Property Relationships.
830-840
Electronic Edition (link) BibTeX
- Ludovic Kurunczi, Marius Olah, Tudor I. Oprea, Cristian Bologa, Zeno Simon:
MTD-PLS: A PLS-Based Variant of the MTD Method, 2. Mapping Ligand-Receptor Interactions. Enzymatic Acetic Acid Esters Hydrolysis.
841-846
Electronic Edition (link) BibTeX
- Xavier Gironés, Lluís Amat, Ramon Carbó-Dorca:
Modeling Large Macromolecular Structures Using Promolecular Densities.
847-852
Electronic Edition (link) BibTeX
- Antonija Lesar, Saa Prebil, Milan Hodoscek:
Enthalpy of the Gas-Phase CO2 + Mg Reaction from ab Initio Total Energies.
853-857
Electronic Edition (link) BibTeX
- Biye Ren:
Novel Atomic-Level-Based AI Topological Descriptors: Application to QSPR/QSAR Modeling.
858-868
Electronic Edition (link) BibTeX
- Mark T. D. Cronin, Aynur O. Aptula, John C. Dearden, Judith C. Duffy, Tatiana I. Netzeva, Hiren Patel, Philip H. Rowe, T. Wayne Schultz, Andrew P. Worth, Konstantinos Voutzoulidis, Gerrit Schüürmann:
Structure-Based Classification of Antibacterial Activity.
869-878
Electronic Edition (link) BibTeX
- Brett A. Tounge, Lori B. Pfahler, Charles H. Reynolds:
Chemical Information Based Scaling of Molecular Descriptors: A Universal Chemical Scale for Library Design and Analysis.
879-884
Electronic Edition (link) BibTeX
- Jeffrey W. Godden, Ling Xue, Douglas B. Kitchen, Florence L. Stahura, E. James Schermerhorn, Jürgen Bajorath:
Median Partitioning: A Novel Method for the Selection of Representative Subsets from Large Compound Pools.
885-893
Electronic Edition (link) BibTeX
- Hubert Maehr:
Graphic Representation of Configuration in Two-Dimensional Space. Current Conventions, Clarifications, and Proposed Extensions1, 2.
894-902
Electronic Edition (link) BibTeX
- Dimitris K. Agrafiotis, Walter Cedeño, Victor S. Lobanov:
On the Use of Neural Network Ensembles in QSAR and QSPR.
903-911
Electronic Edition (link) BibTeX
- Yong-Jin Xu, Mark Johnson:
Using Molecular Equivalence Numbers To Visually Explore Structural Features that Distinguish Chemical Libraries.
912-926
Electronic Edition (link) BibTeX
- Sung Jin Cho, Mark A. Hermsmeier:
Genetic Algorithm Guided Selection: Variable Selection and Subset Selection.
927-936
Electronic Edition (link) BibTeX
- Doron Chema, Oren M. Becker:
A Method for Correlations Analysis of Coordinates: Applications for Molecular Conformations.
937-946
Electronic Edition (link) BibTeX
- Ansgar Schuffenhauer, Jürg Zimmermann, Ruedi Stoop, Jan-Jan van der Vyver, Steffano Lecchini, Edgar Jacoby:
An Ontology for Pharmaceutical Ligands and Its Application for in Silico Screening and Library Design.
947-955
Electronic Edition (link) BibTeX
- Suresh Babu Mekapati, Corwin Hansch:
On the Parametrization of the Toxicity of Organic Chemicals to Tetrahymena pyriformis. The Problem of Establishing a Uniform Activity.
956-961
Electronic Edition (link) BibTeX
- Ronan Bureau, Cyril Daveu, Stéphane Lemaître, François Dauphin, Henriette Landelle, Jean-Charles Lancelot, Sylvain Rault:
Molecular Design Based on 3D-Pharmacophore. Application to 5-HT4 Receptor.
962-967
Electronic Edition (link) BibTeX
- Kiyoshi Hasegawa, Hidetoshi Shindoh, Yasuhiko Shiratori, Tatsuo Ohtsuka, Yuko Aoki, Shigeyasu Ichihara, Ikuo Horii, Nobuo Shimma:
Cassette Dosing Approach and Quantitative Structure-Pharmacokinetic Relationship Study of Antifungal N-Myristoyltransferase Inhibitors.
968-975
Electronic Edition (link) BibTeX
- John M. Quigley, Sarah M. Naughton:
The Interrelation of Physicochemical Parameters and Topological Descriptors for a Series of -Blocking Agents.
976-982
Electronic Edition (link) BibTeX
Volume 42,
Number 5,
September 2002
Chemical Information
- Milan Randic, Subhash C. Basak:
A Comparative Study of Proteomics Maps Using Graph Theoretical Biodescriptors.
983-992
Electronic Edition (link) BibTeX
- Yiping Du, Yizeng Liang, Boyan Li, Chengjian Xu:
Orthogonalization of Block Variables by Subspace-Projection for Quantitative Structure Property Relationship (QSPR) Research.
993-1003
Electronic Edition (link) BibTeX
- Jingyan Xia, Haruo Hosoya:
Analysis of the Relationship among the Graphs Isomorphic to Multilayered Cyclic Fence Graphs (MLCFG).
1004-1010
Electronic Edition (link) BibTeX
- Tibor Braun, András Schubert, Ronald N. Kostoff:
A Chemistry Field in Search of Applications Statistical Analysis of U.S. Fullerene Patents.
1011-1015
Electronic Edition (link) BibTeX
- Frank Cooke, Nikolai Kopelev, Helen Schofield, Geraldine Boyce, Sean Dunne:
Approaches to Understanding the Searching Behavior of CrossFire Users.
1016-1027
Electronic Edition (link) BibTeX
- Lionello Pogliani:
Algorithmically Compressed Data and the Topological Conjecture for the Inner-Core Electrons.
1028-1042
Electronic Edition (link) BibTeX
- Bertrand Cuissart, Frédérique Touffet, Bruno Crémilleux, Ronan Bureau, Sylvain Rault:
The Maximum Common Substructure as a Molecular Depiction in a Supervised Classification Context: Experiments in Quantitative Structure/Biodegradability Relationships.
1043-1052
Electronic Edition (link) BibTeX
Chemical Computation
- Su J. Patankar, Peter C. Jurs:
Prediction of Glycine/NMDA Receptor Antagonist Inhibition from Molecular Structure.
1053-1068
Electronic Edition (link) BibTeX
- C. A. Nicolaou, S. Y. Tamura, B. P. Kelley, S. I. Bassett, R. F. Nutt:
Analysis of Large Screening Data Sets via Adaptively Grown Phylogenetic-Like Trees.
1069-1079
Electronic Edition (link) BibTeX
- Ping-an He, Jun Wang:
Characteristic Sequences for DNA Primary Sequence.
1080-1085
Electronic Edition (link) BibTeX
- Dorte B. Lerche, Rainer Brüggemann, Peter B. Sørensen, Lars Carlsen, Ole John Nielsen:
A Comparison of Partial Order Technique with Three Methods of Multi-Criteria Analysis for Ranking of Chemical Substances.
1086-1098
Electronic Edition (link) BibTeX
- Wensheng Cai, Haiyan Jiang, Xueguang Shao:
Global Optimization of Lennard-Jones Clusters by a Parallel Fast Annealing Evolutionary Algorithm.
1099-1103
Electronic Edition (link) BibTeX
- Patricia A. Bacha, Heather S. Gruver, Bobi K. Den Hartog, Susan Y. Tamura, Ruth F. Nutt:
Rule Extraction from a Mutagenicity Data Set Using Adaptively Grown Phylogenetic-like Trees.
1104-1111
Electronic Edition (link) BibTeX
- Nikolai S. Zefirov, Vladimir A. Palyulin:
Fragmental Approach in QSPR.
1112-1122
Electronic Edition (link) BibTeX
- Richard D. Beger, Dan A. Buzatu, Jon G. Wilkes, Jackson O. Lay Jr.:
Comparative Structural Connectivity Spectra Analysis (CoSCoSA) Models of Steroid Binding to the Corticosteroid Binding Globulin.
1123-1131
Electronic Edition (link) BibTeX
- Gordon G. Cash:
A Differential-Operator Approach to the Permanental Polynomial.
1132-1135
Electronic Edition (link) BibTeX
- Igor V. Tetko, Vsevolod Yu. Tanchuk:
Application of Associative Neural Networks for Prediction of Lipophilicity in ALOGPS 2.1 Program.
1136-1145
Electronic Edition (link) BibTeX
- Héctor C. Goicoechea, Alejandro C. Olivieri:
Wavelength Selection for Multivariate Calibration Using a Genetic Algorithm: A Novel Initialization Strategy.
1146-1153
Electronic Edition (link) BibTeX
- Ramón Bosque, Joaquim Sales:
Polarizabilities of Solvents from the Chemical Composition.
1154-1163
Electronic Edition (link) BibTeX
- Lei Liu, Yu-Hui Cheng, Yao Fu, Rong Chen, Qing-Xiang Guo:
The Nonpolar Resonance Effects and the Non-Hammett Behaviors.
1164-1170
Electronic Edition (link) BibTeX
- Anirban Misra, D. J. Klein:
Characterization of Cyclo-Polyphenacenes.
1171-1175
Electronic Edition (link) BibTeX
- Wenbin Liu, Fengyue Zhang, Jin Xu:
A DNA Algorithm for the Graph Coloring Problem.
1176-1178
Electronic Edition (link) BibTeX
Molecular Modeling
Biopharmaceutical Chemistry
- Evan A. Hecker, Chaya Duraiswami, Tariq A. Andrea, David J. Diller:
Use of Catalyst Pharmacophore Models for Screening of Large Combinatorial Libraries.
1204-1211
Electronic Edition (link) BibTeX
- Apurba K. Bhattacharjee, Dennis E. Kyle, Jonathan L. Vennerstrom, Wilbur K. Milhous:
A 3D QSAR Pharmacophore Model and Quantum Chemical Structure-Activity Analysis of Chloroquine(CQ)-Resistance Reversal.
1212-1220
Electronic Edition (link) BibTeX
- Bingming Yi, Jacqueline M. Hughes-Oliver, Lei Zhu, S. Stanley Young:
A Factorial Design To Optimize Cell-Based Drug Discovery Analysis.
1221-1229
Electronic Edition (link) BibTeX
- Santosh Putta, Christian Lemmen, Paul Beroza, Jonathan Greene:
A Novel Shape-Feature Based Approach to Virtual Library Screening.
1230-1240
Electronic Edition (link) BibTeX
- Jesús Olivero-Verbel, Leonardo Pacheco-Londoño:
Structure-Activity Relationships for The Anti-HIV Activity of Flavonoids.
1241-1246
Electronic Edition (link) BibTeX
- Ola Engkvist, Paul Wrede:
High-Throughput, In Silico Prediction of Aqueous Solubility Based on One- and Two-Dimensional Descriptors.
1247-1249
Electronic Edition (link) BibTeX
- Paolo Mazzatorta, Emilio Benfenati, Daniel Neagu, Giuseppina C. Gini:
The Importance of Scaling in Data Mining for Toxicity Prediction.
1250-1255
Electronic Edition (link) BibTeX
- David T. Manallack, Will R. Pitt, Emanuela Gancia, John G. Montana, David J. Livingstone, Martyn G. Ford, David C. Whitley:
Selecting Screening Candidates for Kinase and G Protein-Coupled Receptor Targets Using Neural Networks.
1256-1262
Electronic Edition (link) BibTeX
- Jeffrey W. Godden, Ling Xue, Jürgen Bajorath:
Classification of Biologically Active Compounds by Median Partitioning.
1263-1269
Electronic Edition (link) BibTeX
Computer Software Reviews
- Phillip M. Edwards:
Origin 7.0: Scientific Graphing and Data Analysis Software.
1270-1271
Electronic Edition (link) BibTeX
- Phillip M. Edwards:
UN-SCAN-IT Version 5.0 for Windows.
1272-1272
Electronic Edition (link) BibTeX
- Joseph L. Durant, Burton A. Leland, Douglas R. Henry, James G. Nourse:
Reoptimization of MDL Keys for Use in Drug Discovery.
1273-1280
Electronic Edition (link) BibTeX
- Alan R. Katritzky, Ruslan Petrukhin, Douglas B. Tatham, Sergey Denisenko:
The Chemical Inventory System of the Center for Heterocyclic Compounds, University of Florida.
1281-1282
Electronic Edition (link) BibTeX
- Yiping Du, Yizeng Liang, Dong Yun:
Data Mining for Seeking an Accurate Quantitative Relationship between Molecular Structure and GC Retention Indices of Alkenes by Projection Pursuit.
1283-1292
Electronic Edition (link) BibTeX
- Matthew J. Walker, Richard D. Hull, Suresh B. Singh:
CKB - The Compound Knowledge Base: A Text Based Chemical Search System.
1293-1295
Electronic Edition (link) BibTeX
- Lingran Chen, James G. Nourse, Bradley D. Christie, Burton A. Leland, David L. Grier:
Over 20 Years of Reaction Access Systems from MDL: A Novel Reaction Substructure Search Algorithm.
1296-1310
Electronic Edition (link) BibTeX
Volume 42,
Number 6,
November 2002
Chemical Computation
- Pu Qian, Tadashi Mizoguchi, Ritsuko Fujii, Kazukimi Hara:
Conformation Analysis of Carotenoids in the Purple Bacterium Rhodobium marinum Based on NMR Spectroscopy and AM1 Calculation.
1311-1319
Electronic Edition (link) BibTeX
- Andreas M. Zissimos, Michael H. Abraham, Andreas Klamt, Frank Eckert, John Wood:
A Comparison between the Two General Sets of Linear Free Energy Descriptors of Abraham and Klamt.
1320-1331
Electronic Edition (link) BibTeX
- Konstantin V. Balakin, Sergey E. Tkachenko, Stanley A. Lang, Ilya Okun, Andrey A. Ivashchenko, Nikolay P. Savchuk:
Property-Based Design of GPCR-Targeted Library.
1332-1342
Electronic Edition (link) BibTeX
- Taito Väänänen, Harri Koskela, Yrjö Hiltunen, Mika Ala-Korpela:
Application of Quantitative Artificial Neural Network Analysis to 2D NMR Spectra of Hydrocarbon Mixtures.
1343-1346
Electronic Edition (link) BibTeX
- Minghu Song, Curt M. Breneman, Jinbo Bi, Nagamani Sukumar, Kristin P. Bennett, Steven M. Cramer, Nihal Tugcu:
Prediction of Protein Retention Times in Anion-Exchange Chromatography Systems Using Support Vector Regression.
1347-1357
Electronic Edition (link) BibTeX
- Xinhua Li, Juanjuan Lin:
The Valence Overall Wiener Index for Unsaturated Hydrocarbons.
1358-1362
Electronic Edition (link) BibTeX
- Thomas R. Cundari, Costel Sârbu, Horia F. Pop:
Robust Fuzzy Principal Component Analysis (FPCA). A Comparative Study Concerning Interaction of Carbon-Hydrogen Bonds with Molybdenum-Oxo Bonds.
1363-1369
Electronic Edition (link) BibTeX
- Edgardo Garcia:
QCODES - Fast Topological Descriptors for Macromolecules.
1370-1377
Electronic Edition (link) BibTeX
- Michael Daszykowski, Beata Walczak, Desire L. Massart:
On the Optimal Partitioning of Data with K-Means, Growing K-Means, Neural Gas, and Growing Neural Gas.
1378-1389
Electronic Edition (link) BibTeX
- David A. MacDonald, Gregory E. Eppard, Christopher J. Halkides, Michael Messina:
A Critical Comparison of Approximation Methods and Models for Equilibrium Properties of Low-Barrier Hydrogen Bonds.
1390-1397
Electronic Edition (link) BibTeX
- Gonzalo Cerruela García, Irene Luque Ruiz, Miguel Ángel Gómez-Nieto:
Parallel Algorithms for Graph Cycle Extraction Using the Cyclical Conjunction Operator.
1398-1406
Electronic Edition (link) BibTeX
- Xin Chen, Charles H. Reynolds:
Performance of Similarity Measures in 2D Fragment-Based Similarity Searching: Comparison of Structural Descriptors and Similarity Coefficients.
1407-1414
Electronic Edition (link) BibTeX
- Gonzalo Cerruela García, Irene Luque Ruiz, Miguel Ángel Gómez-Nieto:
Cyclical Conjunction: An Efficient Operator for the Extraction of Cycles from a Graph.
1415-1424
Electronic Edition (link) BibTeX
- Ramanathan Natarajan, Inderjit Nirdosh, Subhash C. Basak, Denise R. Mills:
QSAR Modeling of Flotation Collectors Using Principal Components Extracted from Topological Indices.
1425-1430
Electronic Edition (link) BibTeX
- K. Kaczmarek, Beata Walczak, S. de Jong, B. G. M. Vandeginste:
Feature Based Fuzzy Matching of 2D Gel Electrophoresis Images.
1431-1442
Electronic Edition (link) BibTeX
- Johanna Klocker, Bettina Wailzer, Gerhard Buchbauer, Peter Wolschann:
Bayesian Neural Networks for Aroma Classification.
1443-1449
Electronic Edition (link) BibTeX
- Patrik L. Andersson, Uko Maran, Dan C. Fara, Mati Karelson, Joop L. M. Hermens:
General and Class Specific Models for Prediction of Soil Sorption Using Various Physicochemical Descriptors.
1450-1459
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- Philip D. Mosier, Peter C. Jurs:
QSAR/QSPR Studies Using Probabilistic Neural Networks and Generalized Regression Neural Networks.
1460-1470
Electronic Edition (link) BibTeX
- Yu-Hua Qi, Qing-You Zhang, Lu Xu:
Correlation Analysis of the Structures and Stability Constants of Gadolinium(III) Complexes.
1471-1475
Electronic Edition (link) BibTeX
- Peter J. Steinbach:
Inferring Lifetime Distributions from Kinetics by Maximizing Entropy Using a Bootstrapped Model.
1476-1478
Electronic Edition (link) BibTeX
Biopharmaceutical Chemistry
Copyright © Sun May 17 00:07:36 2009
by Michael Ley (ley@uni-trier.de)
