Volume 41,
Number 1,
January 2001
Papers from the Symposium on Applications of Effective Core Potentials in Hartree Fock and Density Functional Theory,
held at the ACS National Meeting,
March 26
- Stephen A. Decker, Mariusz Klobukowski:
Benchmarking of Model Core Potentials: Application to the Halogen Complexes of Group 4 Metals.
1-7
Electronic Edition (link) BibTeX
- M. Krauss:
Ab Initio Structure of the Active Site of Phosphotriesterase.
8-17
Electronic Edition (link) BibTeX
- Michael Dolg:
Combined Pseudopotential and Density Functional Study of Bis-6-benzene d and f Element Complexes.
18-21
Electronic Edition (link) BibTeX
- Yi-Ping Liu:
Applications of Effective Core Potentials and Density Functional Theory to the Spin States of Iron Porphyrin.
22-29
Electronic Edition (link) BibTeX
- Kenneth G. Dyall:
Formal Analysis of Effective Core Potential Methods.
30-37
Electronic Edition (link) BibTeX
- Thomas R. Cundari, Henry A. Kurtz, Tie Zhou:
Modeling Intermolecular Effects on Nonlinear Optical Properties of Transition-Metal Complexes. An Effective Core Potential Study.
38-42
Electronic Edition (link) BibTeX
- Laurent Maron, Christian Teichteil, Romuald Poteau, Fabienne Alary:
Recent Progress in Atomic and Chemical Group Effective Potentials.
43-49
Electronic Edition (link) BibTeX
- Nicole L. Wagner, Jennifer M. Kloss, Kristen L. Murphy, Dennis W. Bennett, David A. Dixon:
A Computational Study of the Effectiveness of the Frontier Molecular Orbital Formalism in Predicting Conformational Isomerism in (p-RC6H4NC)2W(dppe)2.
50-55
Electronic Edition (link) BibTeX
- Karsten Krogh-Jespersen, Margaret Czerw, Mira Kanzelberger, Alan S. Goldman:
DFT/ECP Study of C-H Activation by (PCP)Ir and (PCP)Ir(H)2 (PCP = 3-1, 3-C6H3(CH2PR2)2). Enthalpies and Free Energies of Associative and Dissociative Pathways.
56-63
Electronic Edition (link) BibTeX
- M. M. Marino:
Relativistic Pseudopotentional Incorporating Core/Valence Polarization and Nonlocal Effects.
64-76
Electronic Edition (link) BibTeX
- Walter C. Ermler, Maria M. Marino:
Nodeless Valence (Pseudo)spinors.
77-82
Electronic Edition (link) BibTeX
Chemical InformationChemical Computation
- Patrick W. Fowler, Kevin M. Rogers:
Spiral Codes and Goldberg Representations of Icosahedral Fullerenes and Octahedral Analogues.
108-111
Electronic Edition (link) BibTeX
- Svetlana Markovic, Zoran Markovic, Robert I. McCrindle:
Spectral Moments of Phenylenes.
112-119
Electronic Edition (link) BibTeX
- György M. Keserü, László Molnár:
High-Throughput Prediction of Blood-Brain Partitioning: A Thermodynamic Approach.
120-128
Electronic Edition (link) BibTeX
- Jerry Ray Dias, Gordon G. Cash:
Determining the Number of Resonance Structures in Concealed Non-Kekuléan Benzenoid Hydrocarbons.
129-133
Electronic Edition (link) BibTeX
- John MacCuish, Christos Nicolaou, Norah E. MacCuish:
Ties in Proximity and Clustering Compounds.
134-146
Electronic Edition (link) BibTeX
- Alexander Golbraikh, Danail Bonchev, Alexander Tropsha:
Novel Chirality Descriptors Derived from Molecular Topology.
147-158
Electronic Edition (link) BibTeX
- Dimitris K. Agrafiotis:
A Constant Time Algorithm for Estimating the Diversity of Large Chemical Libraries.
159-167
Electronic Edition (link) BibTeX
- David W. Miller:
Results of a New Classification Algorithm Combining K Nearest Neighbors and Recursive Partitioning.
168-175
Electronic Edition (link) BibTeX
- Sergei Izrailev, Dimitris K. Agrafiotis:
A Novel Method for Building Regression Tree Models for QSAR Based on Artificial Ant Colony Systems.
176-180
Electronic Edition (link) BibTeX
- Yong-Jin Xu, Mark Johnson:
Algorithm for Naming Molecular Equivalence Classes Represented by Labeled Pseudographs.
181-185
Electronic Edition (link) BibTeX
- Leming M. Shi, Hong Fang, Weida Tong, Jie Wu, Roger Perkins, Robert M. Blair, William S. Branham, Stacy L. Dial, Carrie L. Moland, Daniel M. Sheehan:
QSAR Models Using a Large Diverse Set of Estrogens.
186-195
Electronic Edition (link) BibTeX
Volume 41,
Number 2,
March 2001
Molecular Modeling
- Keigo Gohda, Daisaku Ohta, Genji Iwasaki, Peter Ertl, Olivier Jacob:
Computational Modeling of a Binding Conformation of the Intermediate L-Histidinal to Histidinol Dehydrogenase.
196-201
Electronic Edition (link) BibTeX
- Alessio Micheli, Alessandro Sperduti, Antonina Starita, Anna Maria Bianucci:
Analysis of the Internal Representations Developed by Neural Networks for Structures Applied to Quantitative Structure-Activity Relationship Studies of Benzodiazepines.
202-218
Electronic Edition (link) BibTeX
- Richard D. Beger, James P. Freeman, Jackson O. Lay Jr., Jon G. Wilkes, Dwight W. Miller:
Use of 13C NMR Spectrometric Data To Produce a Predictive Model of Estrogen Receptor Binding Activity.
219-224
Electronic Edition (link) BibTeX
- Ramón Bosque, Joaquim Sales:
A QSPR Study of the 31P NMR Chemical Shifts of Phosphines.
225-232
Electronic Edition (link) BibTeX
Perspective
Chemical Information
Chemical Computation
- Peter Bladon:
A Simple Method for Aligning Many Protein Sequences.
278-280
Electronic Edition (link) BibTeX
- Thomas R. Cundari, Marco Russo:
Database Mining Using Soft Computing Techniques. An Integrated Neural Network-Fuzzy Logic-Genetic Algorithm Approach.
281-287
Electronic Edition (link) BibTeX
- Mats G. Gustafsson:
A Probabilistic Derivation of the Partial Least-Squares Algorithm.
288-294
Electronic Edition (link) BibTeX
- Frederick Ignatz-Hoover, Ruslan Petrukhin, Mati Karelson, Alan R. Katritzky:
QSRR Correlation of Free-Radical Polymerization Chain-Transfer Constants for Styrene.
295-299
Electronic Edition (link) BibTeX
- Michel Deza, Patrick W. Fowler, Viatcheslav P. Grishukhin:
Allowed Boundary Sequences for Fused Polycyclic Patches and Related Algorithmic Problems.
300-308
Electronic Edition (link) BibTeX
- V. C. Viterbo, João Pedro Braga, Anelise P. Braga, Marcelo Barros de Almeida:
Inversion of Simulated Positron Annihilation Lifetime Spectrum Using a Neural Network.
309-313
Electronic Edition (link) BibTeX
- Gerta Rücker, Christoph Rücker:
On Finding Nonisomorphic Connected Subgraphs and Distinct Molecular Substructures.
314-320
Electronic Edition (link) BibTeX
- Shu-Shen Liu, Chun-Sheng Yin, Zhi-Liang Li, Shao-Xi Cai:
QSAR Study of Steroid Benchmark and Dipeptides Based on MEDV-13.
321-329
Electronic Edition (link) BibTeX
- Benjamin C. P. Allen, Guy H. Grant, W. Graham Richards:
Similarity Calculations Using Two-Dimensional Molecular Representations.
330-337
Electronic Edition (link) BibTeX
- Anne Marie Munk Jrgensen, Jan T. Pedersen:
Structural Diversity of Small Molecule Libraries.
338-345
Electronic Edition (link) BibTeX
- Miklos Feher, Jonathan M. Schmidt:
Metric and Multidimensional Scaling: Efficient Tools for Clustering Molecular Conformations.
346-353
Electronic Edition (link) BibTeX
- Yingqing Ran, Samuel H. Yalkowsky:
Prediction of Drug Solubility by the General Solubility Equation (GSE).
354-357
Electronic Edition (link) BibTeX
- Alan R. Katritzky, Douglas B. Tatham, Uko Maran:
Correlation of the Solubilities of Gases and Vapors in Methanol and Ethanol with Their Molecular Structures.
358-363
Electronic Edition (link) BibTeX
- Gábor E. Tusnády, István Simon:
Topology of Membrane Proteins.
364-368
Electronic Edition (link) BibTeX
- João Aires-de-Sousa, Johann Gasteiger:
New Description of Molecular Chirality and Its Application to the Prediction of the Preferred Enantiomer in Stereoselective Reactions.
369-375
Electronic Edition (link) BibTeX
- B. de La Vaissière, Patrick W. Fowler, Michel Deza:
Codes in Platonic, Archimedean, Catalan, and Related Polyhedra: A Model for Maximum Addition Patterns in Chemical Cages.
376-386
Electronic Edition (link) BibTeX
- Rama K. Mishra, Ramón García-Domenech, Jorge Gálvez:
Getting Discriminant Functions of Antibacterial Activity from Physicochemical and Topological Parameters.
387-393
Electronic Edition (link) BibTeX
- Ling Xue, Florence L. Stahura, Jeffrey W. Godden, Jürgen Bajorath:
Mini-fingerprints Detect Similar Activity of Receptor Ligands Previously Recognized Only by Three-Dimensional Pharmacophore-Based Methods.
394-401
Electronic Edition (link) BibTeX
- Hua Gao:
Application of BCUT Metrics and Genetic Algorithm in Binary QSAR Analysis.
402-407
Electronic Edition (link) BibTeX
- Gregory W. Kauffman, Peter C. Jurs:
Prediction of Surface Tension, Viscosity, and Thermal Conductivity for Common Organic Solvents Using Quantitative Structure-Property Relationships.
408-418
Electronic Edition (link) BibTeX
- Stephen M. Danauskas, Peter C. Jurs:
Prediction of C60 Solubilities from Solvent Molecular Structures.
419-424
Electronic Edition (link) BibTeX
- Jarmo Huuskonen:
QSAR Modeling with the Electrotopological State: TIBO Derivatives.
425-429
Electronic Edition (link) BibTeX
- Alan H. Lipkus:
Exploring Chemical Rings in a Simple Topological-Descriptor Space.
430-438
Electronic Edition (link) BibTeX
- Gilles Klopman, Hao Zhu:
Estimation of the Aqueous Solubility of Organic Molecules by the Group Contribution Approach.
439-445
Electronic Edition (link) BibTeX
Volume 41,
Number 3,
May 2001
Molecular Modeling
Papers from the Second INDO
- Subhash C. Basak, George W. A. Milne, Milan Randic, Dilip K. Sinha:
Second Indo-U.S. Workshop on Mathematical Chemistry May 30-June 3, 2000 Duluth, Minnesota.
479-479
Electronic Edition (link) BibTeX
- Xiaofeng Guo, Fuji Zhang:
k-Resonant Benzenoid Systems and k-Cycle Resonant Graphs.
480-483
Electronic Edition (link) BibTeX
- Ray A. Hefferlin, Myla Thomas Matus:
Molecular Similarity for Small Species: Refining the Isoelectronic Index.
484-494
Electronic Edition (link) BibTeX
- Marcela Niño V., Edgar Eduardo Daza C., Myriam Tello:
A Criteria To Classify Biological Activity of Benzimidazoles from a Model of Structural Similarity.
495-504
Electronic Edition (link) BibTeX
- Vellarkad N. Viswanadhan, Geoffrey A. Mueller, Subhash C. Basak, John N. Weinstein:
Comparison of a Neural Net-Based QSAR Algorithm (PCANN) with Hologram- and Multiple Linear Regression-Based QSAR Approaches: Application to 1, 4-Dihydropyridine-Based Calcium Channel Antagonists.
505-511
Electronic Edition (link) BibTeX
- Haruo Hosoya, Sayaka Iwata, Minako Murokoshi, Michiko Atsumi:
Graph-Theoretical Analysis of Tunneling Electron Transfer in Large Polycyclic Aromatic Hydrocarbon Networks.
512-516
Electronic Edition (link) BibTeX
- R. B. King:
Aromaticity in Transition Metal Oxide Structures.
517-526
Electronic Edition (link) BibTeX
- Bono Lui, István Lukovits, Sonja Nikolic, Nenad Trinajstic:
Distance-Related Indexes in the Quantitative Structure-Property Relationship Modeling.
527-535
Electronic Edition (link) BibTeX
- Ovidiu Ivanciuc, Teodora Ivanciuc, Douglas J. Klein, William A. Seitz, Alexandru T. Balaban:
Wiener Index Extension by Counting Even/Odd Graph Distances.
536-549
Electronic Edition (link) BibTeX
- Milan Randic, Jure Zupan:
On Interpretation of Well-Known Topological Indices.
550-560
Electronic Edition (link) BibTeX
- Milan Randic, Subhash C. Basak:
Characterization of DNA Primary Sequences Based on the Average Distances between Bases.
561-568
Electronic Edition (link) BibTeX
- Alan R. Katritzky, Subbu Perumal, Ruslan Petrukhin, Erich Kleinpeter:
CODESSA-Based Theoretical QSPR Model for Hydantoin HPLC-RT Lipophilicities.
569-574
Electronic Edition (link) BibTeX
- Milan Randic, Matevz Pompe:
The Variable Molecular Descriptors Based on Distance Related Matrices.
575-581
Electronic Edition (link) BibTeX
- Danail Bonchev:
The Overall Wiener Index-A New Tool for Characterization of Molecular Topology.
582-592
Electronic Edition (link) BibTeX
- Milan Randic, Alexandru T. Balaban, Subhash C. Basak:
On Structural Interpretation of Several Distance Related Topological Indices.
593-601
Electronic Edition (link) BibTeX
- Milan Randic:
Retro-Regression-Another Important Multivariate Regression Improvement.
602-606
Electronic Edition (link) BibTeX
- Milan Randic:
Novel Shape Descriptors for Molecular Graphs.
607-613
Electronic Edition (link) BibTeX
- Milan Randic, Subhash C. Basak:
On Use of the Variable Connectivity Index 1f in QSAR: Toxicity of Aliphatic Ethers.
614-618
Electronic Edition (link) BibTeX
- Milan Randic, Xiaofeng Guo, Subhash C. Basak:
On the Characterization of DNA Primary Sequences by Triplet of Nucleic Acid Bases.
619-626
Electronic Edition (link) BibTeX
- Milan Randic:
Graph Valence Shells as Molecular Descriptors.
627-630
Electronic Edition (link) BibTeX
- Milan Randic, Matevz Pompe:
The Variable Connectivity Index 1f versus the Traditional Molecular Descriptors: A Comparative Study of 1f Against Descriptors of CODESSA.
631-638
Electronic Edition (link) BibTeX
- Milan Randic:
Graph Theoretical Descriptors of Two-Dimensional Chirality with Possible Extension to Three-Dimensional Chirality.
639-649
Electronic Edition (link) BibTeX
- Milan Randic, Subhash C. Basak:
A New Descriptor for Structure-Property and Structure-Activity Correlations.
650-656
Electronic Edition (link) BibTeX
- Milan Randic, Dejan Plavsic, Nella Lers:
Variable Connectivity Index for Cycle-Containing Structures.
657-662
Electronic Edition (link) BibTeX
- Douglas M. Hawkins, Subhash C. Basak, Xiaofang Shi:
QSAR with Few Compounds and Many Features.
663-670
Electronic Edition (link) BibTeX
- Subhash C. Basak, Denise R. Mills, Alexandru T. Balaban, Brian D. Gute:
Prediction of Mutagenicity of Aromatic and Heteroaromatic Amines from Structure: A Hierarchical QSAR Approach.
671-678
Electronic Edition (link) BibTeX
- Alan R. Katritzky, Ruslan Petrukhin, Douglas B. Tatham, Subhash C. Basak, Emilio Benfenati, Mati Karelson, Uko Maran:
Interpretation of Quantitative Structure-Property and -Activity Relationships.
679-685
Electronic Edition (link) BibTeX
- Jerry Ray Dias:
Further Developments in Determining the Number of Resonance Structures in Benzenoid Free Radicals: Analytical Expressions and Elementary Substructures.
686-691
Electronic Edition (link) BibTeX
- Subhash C. Basak, Denise R. Mills:
Quantitative Structure-Property Relationships (QSPRs) for the Estimation of Vapor Pressure: A Hierarchical Approach Using Mathematical Structural Descriptors.
692-701
Electronic Edition (link) BibTeX
Chemical Information
Chemical Computation
- Takahiro Suzuki, Kunihito Ide, Masaru Ishida, S. Shapiro:
Classification of Environmental Estrogens by Physicochemical Properties Using Principal Component Analysis and Hierarchical Cluster Analysis.
718-726
Electronic Edition (link) BibTeX
- Romualdo Benigni, Alessandro Giuliani, Laura Passerini:
Infrared Spectra as Chemical Descriptors for QSAR Models.
727-730
Electronic Edition (link) BibTeX
- Roberto Olender, Rakefet Rosenfeld:
A Fast Algorithm for Searching for Molecules Containing a Pharmacophore in Very Large Virtual Combinatorial Libraries.
731-738
Electronic Edition (link) BibTeX
- Ivan Gutman, Christoph Rücker, Gerta Rücker:
On Walks in Molecular Graphs.
739-745
Electronic Edition (link) BibTeX
- Ling Xue, Florence L. Stahura, Jeffrey W. Godden, Jürgen Bajorath:
Fingerprint Scaling Increases the Probability of Identifying Molecules with Similar Activity in Virtual Screening Calculations.
746-753
Electronic Edition (link) BibTeX
- Bradley P. Feuston, Michael D. Miller, J. Christopher Culberson, Robert B. Nachbar, Simon K. Kearsley:
Comparison of Knowledge-Based and Distance Geometry Approaches for Generation of Molecular Conformations.
754-763
Electronic Edition (link) BibTeX
- S. E. O'Brien, Paul L. A. Popelier:
Quantum Molecular Similarity. 3. QTMS Descriptors.
764-775
Electronic Edition (link) BibTeX
- Takahiro Suzuki, Ralf-Uwe Ebert, Gerrit Schüürmann:
Application of Neural Networks to Modeling and Estimating Temperature-Dependent Liquid Viscosity of Organic Compounds.
776-790
Electronic Edition (link) BibTeX
- Ernesto Estrada, Enrique Molina:
3D Connectivity Indices in QSPR/QSAR Studies.
791-797
Electronic Edition (link) BibTeX
- Dimitris K. Agrafiotis, Dmitrii N. Rassokhin:
Design and Prioritization of Plates for High-Throughput Screening.
798-805
Electronic Edition (link) BibTeX
- Imre Bálint, Gergely Dezso, Iván Gyémánt:
Construction of a Perfectly N-Representable Two-Electron Density Matrix Carrying Full Information on an Interacting System.
806-810
Electronic Edition (link) BibTeX
Molecular Modeling
- Kjell Öberg, Anders Berglund, Ulf Edlund, Bertil Eliasson:
Prediction of Nonlinear Optical Responses of Organic Compounds.
811-814
Electronic Edition (link) BibTeX
- Ronan Bureau, Cyril Daveu, Isabelle Baglin, Jana Sopkova-de Oliveira Santos, Jean-Charles Lancelot, Sylvain Rault:
Association of Two 3D QSAR Analyses. Application to the Study of Partial Agonist Serotonin-3 Ligands.
815-823
Electronic Edition (link) BibTeX
- Jorge F. Magallanes, Patricia Smichowski, Julieta Marrero:
Optimization and Empirical Modeling of HG-ICP-AES Analytical Technique through Artificial Neural Networks.
824-829
Electronic Edition (link) BibTeX
- Frank R. Burden:
Quantitative Structure-Activity Relationship Studies Using Gaussian Processes.
830-835
Electronic Edition (link) BibTeX
- Lionello Pogliani:
How Far Are Molecular Connectivity Descriptors from IS Molecular Pseudoconnectivity Descriptors?
836-847
Electronic Edition (link) BibTeX
- Supa Hannongbua, Kanda Nivesanond, Luckhana Lawtrakul, Pornpan Pungpo, Peter Wolschann:
3D-Quantitative Structure-Activity Relationships of HEPT Derivatives as HIV-1 Reverse Transcriptase Inhibitors, Based on Ab Initio Calculations.
848-855
Electronic Edition (link) BibTeX
- Michael M. Hann, Andrew R. Leach, Gavin Harper:
Molecular Complexity and Its Impact on the Probability of Finding Leads for Drug Discovery.
856-864
Electronic Edition (link) BibTeX
- Gerta Rücker:
On Finding Nonisomorphic Connected Subgraphs and Distinct Molecular Substructures [J. Chem. Inf. Comput. Sci. 41, 314-320 (2001)].
865
Electronic Edition (link) BibTeX
Volume 41,
Number 4,
July 2001
Chemical Information
Chemical Computation
- Martin Badertscher, Kaspar Bischofberger, Morton E. Munk, Ernö Pretsch:
A Novel Formalism To Characterize the Degree of Unsaturation of Organic Molecules.
889-893
Electronic Edition (link) BibTeX
- Jean-Loup Faulon, Allen G. Sault:
Stochastic Generator of Chemical Structure. 3. Reaction Network Generation.
894-908
Electronic Edition (link) BibTeX
- Tom E. Simos:
A Dissipative Exponentially-Fitted Method for the Numerical Solution of the Schrödinger Equation.
909-917
Electronic Edition (link) BibTeX
- Rainer Brüggemann, Efraim Halfon, Gerhard Welzl, Kristina Voigt, Christian E. W. Steinberg:
Applying the Concept of Partially Ordered Sets on the Ranking of Near-Shore Sediments by a Battery of Tests.
918-925
Electronic Edition (link) BibTeX
- Shail Patel, Jeremy Rabone, Stephen Russell, Jos Tissen, Werner Klaffke:
Iterated Reaction Graphs: Simulating Complex Maillard Reaction Pathways.
926-933
Electronic Edition (link) BibTeX
- Padmakar V. Khadikar, Sneha Karmarkar, Vijay K. Agrawal:
A Novel PI Index and Its Applications to QSPR/QSAR Studies.
934-949
Electronic Edition (link) BibTeX
- Ligang Chen, Michael W. Deem:
Monte Carlo Methods for Small Molecule High-Throughput Experimentation.
950-957
Electronic Edition (link) BibTeX
- Roberto Aringhieri, Pierre Hansen, Federico Malucelli:
A Linear Algorithm for the Hyper-Wiener Index of Chemical Trees.
958-963
Electronic Edition (link) BibTeX
- M. Leonor Contreras, J. Alvarez, M. Riveros, G. Arias, Roberto Rozas:
Exhaustive Generation of Organic Isomers. 6. Stereoisomers Having Isolated and Spiro Cycles and New Extended N_Tuples.
964-977
Electronic Edition (link) BibTeX
- Lluís Amat, Emili Besalú, Ramon Carbó-Dorca, Robert Ponec:
Identification of Active Molecular Sites Using Quantum-Self-Similarity Measures.
978-991
Electronic Edition (link) BibTeX
- J. Chen, X. Z. Wang:
A New Approach to Near-Infrared Spectral Data Analysis Using Independent Component Analysis.
992-1001
Electronic Edition (link) BibTeX
- Ivan Gutman, Dusica Vidovic:
Quest for Molecular Graphs with Maximal Energy: A Computer Experiment.
1002-1005
Electronic Edition (link) BibTeX
- Lucia Calucci, Marco Geppi:
CAGE: Software for a Critical Analysis of 2H Spin-Lattice Relaxation in Liquid Crystals.
1006-1014
Electronic Edition (link) BibTeX
- Ernesto Estrada, Enrique Molina, Iliana Perdomo-López:
Can 3D Structural Parameters Be Predicted from 2D (Topological) Molecular Descriptors?
1015-1021
Electronic Edition (link) BibTeX
- Nikolai S. Zefirov, Vladimir A. Palyulin:
QSAR for Boiling Points of "Small" Sulfides. Are the "High-Quality Structure-Property-Activity Regressions" the Real High Quality QSAR Models?
1022-1027
Electronic Edition (link) BibTeX
- L. Vranje, Antunovi, S. Kili:
Helium 4 Dimer in Nanotubes.
1028-1031
Electronic Edition (link) BibTeX
- L. L. Zhu, T. J. Hou, L. R. Chen, X. J. Xu:
3D QSAR Analyses of Novel Tyrosine Kinase Inhibitors Based on Pharmacophore Alignment.
1032-1040
Electronic Edition (link) BibTeX
- Zeljko Tomoviç, Ivan Gutman:
Modeling Boiling Points of Cycloalkanes by Means of Iterated Line Graph Sequences.
1041-1045
Electronic Edition (link) BibTeX
- Jianhua Yao, Bo Tao Fan, Jean-Pierre Doucet, Annick Panaye, Shengang Yuan, Jianfeng Li:
SIRS-SS: A System for Simulating IR/Raman Spectra. 1. Substructure/Subspectrum Correlation.
1046-1052
Electronic Edition (link) BibTeX
- Andrew J. Chalk, Bernd Beck, Timothy Clark:
A Temperature-Dependent Quantum Mechanical/Neural Net Model for Vapor Pressure.
1053-1059
Electronic Edition (link) BibTeX
- Jeffrey W. Godden, Jürgen Bajorath:
Differential Shannon Entropy as a Sensitive Measure of Differences in Database Variability of Molecular Descriptors.
1060-1066
Electronic Edition (link) BibTeX
- N. Sivaraman, T. G. Srinivasan, P. R. Vasudeva Rao, R. Natarajan:
QSPR Modeling for Solubility of Fullerene (C60) in Organic Solvents.
1067-1074
Electronic Edition (link) BibTeX
- Irene Luque Ruiz, Enrique López Espinosa, Gonzalo Cerruela García, Miguel Ángel Gómez-Nieto:
Design and Development of Computer-Aided Chemical Systems: Virtual Labs for Teaching Chemical Experiments in Undergraduate and Graduate Courses.
1075-1082
Electronic Edition (link) BibTeX
- César Hervás, Rocío Toledo, Manuel Silva:
Use of Pruned Computational Neural Networks for Processing the Response of Oscillating Chemical Reactions with a View to Analyzing Nonlinear Multicomponent Mixtures.
1083-1092
Electronic Edition (link) BibTeX
Computer Software Reviews
Volume 41,
Number 5,
September 2001
Chemical Information
- G. M. Mizanur Rahman, Thomas L. Isenhour, Bret Larget, Pamela D. Greenlaw:
Statistical Analysis of DOE EML QAP Data from 1982 to 1998.
1099-1105
Electronic Edition (link) BibTeX
- Hiroko Satoh, Hiroyuki Koshino, Kimito Funatsu, Tadashi Nakata:
Representation of Molecular Configurations by CAST Coding Method.
1106-1112
Electronic Edition (link) BibTeX
- Peter Murray-Rust, Henry S. Rzepa:
Chemical Markup, XML and the World-Wide Web. 2. Information Objects and the CMLDOM.
1113-1123
Electronic Edition (link) BibTeX
- Georgios V. Gkoutos, Peter Murray-Rust, Henry S. Rzepa, Michael Wright:
Chemical Markup, XML, and the World-Wide Web. 3. Toward a Signed Semantic Chemical Web of Trust.
1124-1130
Electronic Edition (link) BibTeX
- Frank Cooke, Helen Schofield:
A Framework for the Evaluation of Chemical Structure Databases.
1131-1140
Electronic Edition (link) BibTeX
Chemical Computation
- Carole Ouvrard, Michel Berthelot, Thierry Lamer, Otto Exner:
A Program for Linear Regression with a Common Point of Intersection: The Isokinetic Relationship.
1141-1144
Electronic Edition (link) BibTeX
- Alexandru T. Balaban, Christoph Rücker:
Using Protochirons for Three-Dimensional Coding of Certain Chemical Structures.
1145-1149
Electronic Edition (link) BibTeX
- Niall J. English, Daniel G. Carroll:
Prediction of Henry's Law Constants by a Quantitative Structure Property Relationship and Neural Networks.
1150-1161
Electronic Edition (link) BibTeX
- Alan R. Katritzky, Douglas B. Tatham, Uko Maran:
Theoretical Descriptors for the Correlation of Aquatic Toxicity of Environmental Pollutants by Quantitative Structure-Toxicity Relationships.
1162-1176
Electronic Edition (link) BibTeX
- Denise Yaffe, Yoram Cohen, Gabriela Espinosa, Alex Arenas, Francesc Giralt:
A Fuzzy ARTMAP Based on Quantitative Structure-Property Relationships (QSPRs) for Predicting Aqueous Solubility of Organic Compounds.
1177-1207
Electronic Edition (link) BibTeX
- Yingqing Ran, Neera Jain, Samuel H. Yalkowsky:
Prediction of Aqueous Solubility of Organic Compounds by the General Solubility Equation (GSE).
1208-1217
Electronic Edition (link) BibTeX
- Aziz Yasri, David Hartsough:
Toward an Optimal Procedure for Variable Selection and QSAR Model Building.
1218-1227
Electronic Edition (link) BibTeX
- Hiren Patel, Mark T. D. Cronin:
A Novel Index for the Description of Molecular Linearity.
1228-1236
Electronic Edition (link) BibTeX
- Nathan R. McElroy, Peter C. Jurs:
Prediction of Aqueous Solubility of Heteroatom-Containing Organic Compounds from Molecular Structure.
1237-1247
Electronic Edition (link) BibTeX
- Hlaing Hlaing Maw, Lowell H. Hall:
E-State Modeling of Corticosteroids Binding AffinityValidation of Model for Small Data Set.
1248-1254
Electronic Edition (link) BibTeX
- Gregory A. Bakken, Peter C. Jurs:
QSARs for 6-Azasteroids as Inhibitors of Human Type 1 5-Reductase: Prediction of Binding Affinity and Selectivity Relative to 3-BHSD.
1255-1265
Electronic Edition (link) BibTeX
- Takahiro Suzuki:
A Nonlinear Group Contribution Method for Predicting the Free Energies of Inclusion Complexation of Organic Molecules with - and -Cyclodextrins.
1266-1273
Electronic Edition (link) BibTeX
Molecular Modeling
Biopharmaceutical Chemistry
- Gregor Mlinsek, Marjana Novic, Milan Hodoscek, Tomaz Solmajer:
Prediction of Enzyme Binding: Human Thrombin Inhibition Study by Quantum Chemical and Artificial Intelligence Methods Based on X-ray Structures.
1286-1294
Electronic Edition (link) BibTeX
- Gavin Harper, John Bradshaw, John C. Gittins, Darren V. S. Green, Andrew R. Leach:
Prediction of Biological Activity for High-Throughput Screening Using Binary Kernel Discrimination.
1295-1300
Electronic Edition (link) BibTeX
- Mary P. Bradley, Chris L. Waller:
Polarizability Fields for Use in Three-Dimensional Quantitative Structure-Activity Relationship (3D-QSAR).
1301-1307
Electronic Edition (link) BibTeX
- Tudor I. Oprea, Andrew M. Davis, Simon J. Teague, Paul D. Leeson:
Is There a Difference between Leads and Drugs? A Historical Perspective.
1308-1315
Electronic Edition (link) BibTeX
- Milan Oki, Dejan Plavsic:
QSAR Study of 1, 8-Naphthyridin-4-ones As Inhibitors of Photosystem II.
1316-1321
Electronic Edition (link) BibTeX
- Richard D. Beger, Jon G. Wilkes:
Models of Polychlorinated Dibenzodioxins, Dibenzofurans, and Biphenyls Binding Affinity to the Aryl Hydrocarbon Receptor Developed Using 13C NMR Data.
1322-1329
Electronic Edition (link) BibTeX
- Milan Randic:
On Graphical and Numerical Characterization of Proteomics Maps.
1330-1338
Electronic Edition (link) BibTeX
- Milan Randic, Jure Zupan, Marjana Novic:
On 3-D Graphical Representation of Proteomics Maps and Their Numerical Characterization.
1339-1344
Electronic Edition (link) BibTeX
- Miguel Murcia-Soler, Facundo Pérez-Giménez, Ricardo Nalda-Molina, M. Teresa Salabert-Salvador, Francisco J. García-March, Rosa Ana Cercós-del-Pozo, Teresa M. Garrigues:
QSAR Analysis of Hypoglycemic Agents Using the Topological Indices.
1345-1354
Electronic Edition (link) BibTeX
- James W. McFarland, Alex Avdeef, Cynthia M. Berger, Oleg A. Raevsky:
Estimating the Water Solubilities of Crystalline Compounds from Their Chemical Structures Alone.
1355-1359
Electronic Edition (link) BibTeX
- Richard D. Beger, Dan A. Buzatu, Jon G. Wilkes, Jackson O. Lay Jr.:
13C NMR Quantitative Spectrometric Data-Activity Relationship (QSDAR) Models of Steroids Binding the Aromatase Enzyme.
1360-1366
Electronic Edition (link) BibTeX
- José S. Duca, Anton J. Hopfinger:
Estimation of Molecular Similarity Based on 4D-QSAR Analysis: Formalism and Validation.
1367-1387
Electronic Edition (link) BibTeX
- T. H. Reijmers, Ron Wehrens, Lutgarde M. C. Buydens:
The Influence of Different Structure Representations on the Clustering of an RNA Nucleotides Data Set.
1388-1394
Electronic Edition (link) BibTeX
- Robert P. Sheridan, Suresh B. Singh, Eugene M. Fluder, Simon K. Kearsley:
Protocols for Bridging the Peptide to Nonpeptide Gap in Topological Similarity Searches.
1395-1406
Electronic Edition (link) BibTeX
- Igor V. Tetko, Vsevolod Yu. Tanchuk, Alessandro E. P. Villa:
Prediction of n-Octanol/Water Partition Coefficients from PHYSPROP Database Using Artificial Neural Networks and E-State Indices.
1407-1421
Electronic Edition (link) BibTeX
- Renxiao Wang, Shaomeng Wang:
How Does Consensus Scoring Work for Virtual Library Screening? An Idealized Computer Experiment.
1422-1426
Electronic Edition (link) BibTeX
- F. Pacios:
Distinct Molecular Surfaces and Hydrophobicity of Amino Acid Residues in Proteins.
1427-1435
Electronic Edition (link) BibTeX
Volume 41,
Number 6,
November 2001
Chemical Information
- Laurent Dury, Thibaud Latour, Laurence Leherte, Frédéric Barberis, Daniel P. Vercauteren:
A New Graph Descriptor for Molecules Containing Cycles. Application as Screening Criterion for Searching Molecular Structures within Large Databases of Organic Compounds.
1437-1445
Electronic Edition (link) BibTeX
- Ildikó Dióspatonyi, György Horvai, Tibor Braun:
The Publication Speed of Information in Bibliographic Chemical Databases.
1446-1451
Electronic Edition (link) BibTeX
- Ildikó Dióspatonyi, György Horvai, Tibor Braun:
Publication Speed in Analytical Chemistry Journals.
1452-1456
Electronic Edition (link) BibTeX
- Gerta Rücker, Christoph Rücker:
Substructure, Subgraph, and Walk Counts as Measures of the Complexity of Graphs and Molecules.
1457-1462
Electronic Edition (link) BibTeX
- S. K. Smith, Jamieson M. Cobleigh, V. Svetnik:
Evaluation of a 1H-13C NMR Spectral Library.
1463-1469
Electronic Edition (link) BibTeX
Chemical Computation
- Charles H. Reynolds, Alexander Tropsha, Lori B. Pfahler, Ross Druker, Subhas Chakravorty, G. Ethiraj, Weifan Zheng:
Diversity and Coverage of Structural Sublibraries Selected Using the SAGE and SCA Algorithms.
1470-1477
Electronic Edition (link) BibTeX
- Draen Viki-Topi, Ljupo Pejov:
On the Choice of Optimal Methodology for Calculation of 13C and 1H NMR Isotropic Chemical Shifts in Cagelike Systems. Case Studies of Adamantane, 2-Adamantanone, and 2, 4-Methano-2, 4-dehydroadamantane.
1478-1487
Electronic Edition (link) BibTeX
- Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, Alessandro E. P. Villa:
Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices.
1488-1493
Electronic Edition (link) BibTeX
- Andrei A. Gakh, Michael N. Burnett:
Modular Chemical Descriptor Language (MCDL): Composition, Connectivity, and Supplementary Modules.
1494-1499
Electronic Edition (link) BibTeX
- Christoph Steinbeck:
SENECA: A Platform-Independent, Distributed, and Parallel System for Computer-Assisted Structure Elucidation in Organic Chemistry.
1500-1507
Electronic Edition (link) BibTeX
- Edward T. Graham, Stephen P. Jacober, Mario G. Cardozo:
A Novel Frequency Distribution Selection Method for Efficient Plate Layout of a Diverse Combinatorial Library.
1508-1516
Electronic Edition (link) BibTeX
- István Lukovits, Wolfgang Linert:
A Topological Account of Chirality.
1517-1520
Electronic Edition (link) BibTeX
- Alan R. Katritzky, Ruslan Petrukhin, Ritu Jain, Mati Karelson:
QSPR Analysis of Flash Points.
1521-1530
Electronic Edition (link) BibTeX
- Debra L. Peterson, Samuel H. Yalkowsky:
Comparison of Two Methods for Predicting Aqueous Solubility.
1531-1534
Electronic Edition (link) BibTeX
- Jens Meiler, Martin Will:
Automated Structure Elucidation of Organic Molecules from 13C NMR Spectra Using Genetic Algorithms and Neural Networks.
1535-1546
Electronic Edition (link) BibTeX
- Kathryne Esperdy, Donald D. Shillady:
Simulated Infrared Spectra of Ho(III) and Gd(III) Chlorides and Carboxylate Complexes Using Effective Core Potentials in GAMESS.
1547-1552
Electronic Edition (link) BibTeX
- Gregory W. Kauffman, Peter C. Jurs:
QSAR and k-Nearest Neighbor Classification Analysis of Selective Cyclooxygenase-2 Inhibitors Using Topologically-Based Numerical Descriptors.
1553-1560
Electronic Edition (link) BibTeX
Molecular Modeling
Biopharmaceutical Chemistry
- Sean Ekins, Gregory L. Durst, Robert E. Stratford, David A. Thorner, Richard A. Lewis, Richard J. Loncharich, James H. Wikel:
Three-Dimensional Quantitative Structure-Permeability Relationship Analysis for a Series of Inhibitors of Rhinovirus Replication.
1578-1586
Electronic Edition (link) BibTeX
- Malini Ravi, Anton J. Hopfinger, Robert E. Hormann, Laurence Dinan:
4D-QSAR Analysis of a Set of Ecdysteroids and a Comparison to CoMFA Modeling.
1587-1604
Electronic Edition (link) BibTeX
- Pierre Bruneau:
Search for Predictive Generic Model of Aqueous Solubility Using Bayesian Neural Nets.
1605-1616
Electronic Edition (link) BibTeX
- John B. O. Mitchell:
The Relationship between the Sequence Identities of Alpha Helical Proteins in the PDB and the Molecular Similarities of Their Ligands.
1617-1622
Electronic Edition (link) BibTeX
- Ruifeng Liu, Hongmao Sun, Sung-Sau So:
Development of Quantitative Structure-Property Relationship Models for Early ADME Evaluation in Drug Discovery. 2. Blood-Brain Barrier Penetration.
1623-1632
Electronic Edition (link) BibTeX
- Ruifeng Liu, Sung-Sau So:
Development of Quantitative Structure-Property Relationship Models for Early ADME Evaluation in Drug Discovery. 1. Aqueous Solubility.
1633-1639
Electronic Edition (link) BibTeX
Copyright © Sun May 17 00:07:35 2009
by Michael Ley (ley@uni-trier.de)
