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ORCIDJournal of Chemical Information and Computer Sciences, Volume 38
Volume 38, Number 1, January 1998
- Chenzhong Cao, Zhiliang Li:
Molecular Polarizability. 1. Relationship to Water Solubility of Alkanes and Alcohols. 1-7 - Marina S. Molchanova, Nikolai S. Zefirov:
Irredundant Generation of Isomeric Molecular Structures with Some Known Fragments. 8-22 - Ernesto Estrada:
Spectral Moments of the Edge Adjacency Matrix in Molecular Graphs. 3. Molecules Containing Cycles. 23-27 - Alan R. Katritzky, Victor S. Lobanov, Mati Karelson:
Normal Boiling Points for Organic Compounds: Correlation and Prediction by a Quantitative Structure-Property Relationship. 28-41 - Sonja Nikolic
, Nenad Trinajstic, Ivo Baucic:
Comparison between the Vertex- and Edge-Connectivity Indices for Benzenoid Hydrocarbons. 42-46 - Frank R. Burden:
Holographic Neural Networks as Nonlinear Discriminants for Chemical Applications. 47-53 - Seymour B. Elk:
The Distinction between Terminology versus Orismology and Its Application to Mathematical Chemistry. 54-57 - Gordon G. Cash:
A Simple Means of Computing the Kekulé Structure Count for Toroidal Polyhex Fullerenes. 58-61 - Onn Chan, Ivan Gutman, Tao-Kai Lam, Russell Merris:
Algebraic Connections between Topological Indices. 62-65 - Edward C. Kirby, P. Pollak:
How To Enumerate the Connectional Isomers of a Toroidal Polyhex Fullerene. 66-70 - Ting Wang, Jiaju Zhou:
3DFS: A New 3D Flexible Searching System for Use in Drug Design. 71-77 - Gilles Klopman:
The MultiCASE Program II. Baseline Activity Identification Algorithm (BAIA). 78-81 - Dana Lincoln Roth:
Merck Index-12th Edition on CD-ROM-for the Macintosh. 82-83
Volume 38, Number 2, March 1998
- John L. Schultz, Edward S. Wilks:
Dendritic and Star Polymers: Classification, Nomenclature, Structure Representation, and Registration in the DuPont SCION Database. 85-99 - Michel Carabedian, Jacques-Emile Dubois:
Large Virtual Enhancement of a 13C NMR Database. A Structural Crowning Extrapolation Method Enabling Spectral Data Transfer. 100-107 - P. E. John, Roger B. Mallion, Ivan Gutman:
An Algorithm for Counting Spanning Trees in Labeled Molecular Graphs Homeomorphic to Cata-Condensed Systems. 108-112 - Rama K. Mishra, Swarna M. Patra:
Numerical Determination of the Kekulé Structure Count of Some Symmetrical Polycyclic Aromatic Hydrocarbons and Their Relationship with -Electronic Energy (A Computational Approach). 113-124 - István Lukovits:
An All-Path Version of the Wiener Index. 125-129 - Lionello Pogliani:
Pattern Recognition and Alternative Physical Chemistry Methodologies. 130-143 - S. D. Pickett, C. Luttmann, V. Guerin, Abdelazize Laoui, E. James:
DIVSEL and COMPLIB - Strategies for the Design and Comparison of Combinatorial Libraries using Pharmacophoric Descriptors. 144-150 - Ron Wehrens, Ernö Pretsch, Lutgarde M. C. Buydens:
Quality Criteria of Genetic Algorithms for Structure Optimization. 151-157 - Terry S. Carlton:
Correlation of Boiling Points with Molecular Structure for Chlorofluoroethanes. 158-164 - Valerie J. Gillet, Peter Willett, John Bradshaw:
Identification of Biological Activity Profiles Using Substructural Analysis and Genetic Algorithms. 165-179 - R. B. King:
Negative Curvature Surfaces in Chemical Structures. 180-188 - Leming M. Shi, Yi Fan, Timothy G. Myers, Patrick M. O'Connor, Kenneth D. Paull, Stephen H. Friend, John N. Weinstein:
Mining the NCI Anticancer Drug Discovery Databases: Genetic Function Approximation for the QSAR Study of Anticancer Ellipticine Analogues. 189-199 - Brooke E. Mitchell, Peter C. Jurs:
Prediction of Infinite Dilution Activity Coefficients of Organic Compounds in Aqueous Solution from Molecular Structure. 200-209 - Hiroko Satoh, Oliver Sacher, Tadashi Nakata, Lingran Chen, Johann Gasteiger, Kimito Funatsu:
Classification of Organic Reactions: Similarity of Reactions Based on Changes in the Electronic Features of Oxygen Atoms at the Reaction Sites1. 210-219 - Sandra Handschuh, Markus Wagener, Johann Gasteiger:
Superposition of Three-Dimensional Chemical Structures Allowing for Conformational Flexibility by a Hybrid Method. 220-232 - DongXiang Liu, Hualiang Jiang, Kaixian Chen, RuYun Ji:
A New Approach to Design Virtual Combinatorial Library with Genetic Algorithm Based on 3D Grid Property. 233-242 - Hongming Chen, Jiaju Zhou, Guirong Xie:
PARM: A Genetic Evolved Algorithm To Predict Bioactivity. 243-250 - Weifan Zheng, Sung Jin Cho, Alexander Tropsha:
Rational Combinatorial Library Design. 1. Focus-2D: A New Approach to the Design of Targeted Combinatorial Chemical Libraries. 251-258 - Sung Jin Cho, Weifan Zheng, Alexander Tropsha:
Rational Combinatorial Library Design. 2. Rational Design of Targeted Combinatorial Peptide Libraries Using Chemical Similarity Probe and the Inverse QSAR Approaches. 259-268 - Adolf Miklavc:
Solvation Free Energies of Small Amines: An Interpretation Thereof and Its General Significance. 269-270 - Lemont B. Kier, Chao-Kun Cheng, Michael Tute, Paul G. Seybold:
A Cellular Automata Model of Acid Dissociation. 271-275 - Toshiro Kimura, Kiyoshi Hasegawa, Kimito Funatsu:
GA Strategy for Variable Selection in QSAR Studies: GA-Based Region Selection for CoMFA Modeling. 276-282 - Paul D. T. Huibers, Alan R. Katritzky:
Correlation of the Aqueous Solubility of Hydrocarbons and Halogenated Hydrocarbons with Molecular Structure. 283-292 - Alan R. Katritzky, Lan Mu, Mati Karelson:
Relationships of Critical Temperatures to Calculated Molecular Properties. 293-299 - Alan R. Katritzky, Sulev Sild, Victor S. Lobanov, Mati Karelson:
Quantitative Structure-Property Relationship (QSPR) Correlation of Glass Transition Temperatures of High Molecular Weight Polymers. 300-304 - Charles H. Reynolds, Ross Druker, Lori B. Pfahler:
Lead Discovery Using Stochastic Cluster Analysis (SCA): A New Method for Clustering Structurally Similar Compounds. 305-312 - Gyula Tasi, Fujio Mizukami:
Analysis of Permanent Electric Dipole Moments of Aliphatic Hydrocarbon Molecules. 2. DFT Results. 313-316 - Nikhil Nair, Jonathan M. Goodman:
Genetic Algorithms in Conformational Analysis. 317-320 - Cikui Liang, David A. Gallagher:
QSPR Prediction of Vapor Pressure from Solely Theoretically-Derived Descriptors. 321-324 - Thierry Langer, Rémy D. Hoffmann:
On the Use of Chemical Function-Based Alignments as Input for 3D-QSAR. 325-330
Volume 38, Number 3, May 1998
- Serge S. Tratch, Nikolai S. Zefirov:
Systematic Search for New Types of Chemical Interconversions: Mathematical Models and Some Applications. 331-348 - Serge S. Tratch, Nikolai S. Zefirov:
A Hierarchical Classification Scheme for Chemical Reactions. 349-366 - Krishnan Balasubramanian, Subhash C. Basak:
Characterization of Isospectral Graphs Using Graph Invariants and Derived Orthogonal Parameters. 367-373 - Milan Kunz, Zdenek Rádl:
Distributions of Distances in Information Strings. 374-378 - Darren R. Flower:
On the Properties of Bit String-Based Measures of Chemical Similarity. 379-386 - Shushen Liu, Chenzhong Cao, Zhiliang Li:
Approach to Estimation and Prediction for Normal Boiling Point (NBP) of Alkanes Based on a Novel Molecular Distance-Edge (MDE) Vector. 387-394 - Ovidiu Ivanciuc, Teodora Ivanciuc, Alexandru T. Balaban:
Design of Topological Indices. Part 10.1 Parameters Based on Electronegativity and Covalent Radius for the Computation of Molecular Graph Descriptors for Heteroatom-Containing Molecules. 395-401 - Krishna K. Agarwal:
An Algorithm for Computing the Automorphism Group of Organic Structures with Stereochemistry and a Measure of its Efficiency. 402-404 - Andrey A. Dobrynin:
New Congruence Relations for the Wiener Index of Cata-Condensed Benzenoid Graphs. 405-409 - Konstantin S. Lebedev, Daniel Cabrol-Bass:
New Computer Aided Methods for Revealing Structural Features of Unknown Compounds Using Low Resolution Mass Spectra. 410-419 - Kurt Varmuza, Plamen N. Penchev, Heinz Scsibrany:
Maximum Common Substructures of Organic Compounds Exhibiting Similar Infrared Spectra. 420-427 - Ernesto Estrada, Nicolais Guevara, Ivan Gutman:
Extension of Edge Connectivity Index. Relationships to Line Graph Indices and QSPR Applications. 428-431 - Jean-Loup Faulon:
Isomorphism, Automorphism Partitioning, and Canonical Labeling Can Be Solved in Polynomial-Time for Molecular Graphs. 432-444 - Ramón García-Domenech, Jesús Vicente de Julián-Ortiz:
Antimicrobial Activity Characterization in a Heterogeneous Group of Compounds. 445-449 - Jarmo Huuskonen, Marja Salo, Jyrki Taskinen:
Aqueous Solubility Prediction of Drugs Based on Molecular Topology and Neural Network Modeling. 450-456 - X. Z. Wang, B. H. Chen:
Clustering of Infrared Spectra of Lubricating Base Oils Using Adaptive Resonance Theory. 457-462 - Gunnar Brinkmann, Patrick W. Fowler:
Spiral Coding of Leapfrog Polyhedra. 463-468 - David Robert, Ramon Carbó-Dorca:
A Formal Comparison between Molecular Quantum Similarity Measures and Indices. 469-475 - Ferdinando Taddei:
The Rotational Barriers of Groups Containing Silicon in Substituted Benzenes. A Theoretical Approach to the Silicon Substituent Effect. 476-482 - Christopher J. Barden, Marc K. Boysworth, Frank A. Palocsay:
Neural Network Correction of PM3-Predicted Infrared Spectra. 483-488 - Brooke E. Mitchell, Peter C. Jurs:
Prediction of Aqueous Solubility of Organic Compounds from Molecular Structure. 489-496 - Paul R. Menard, Richard A. Lewis, Jonathan S. Mason:
Rational Screening Set Design and Compound Selection: Cascaded Clustering. 497-505 - Mark Froimowitz, Clifford George:
Conformational Analysis and a Crystal Structure of Bupropion, an Antidepressant with Dopamine Reuptake Blocking Activity. 506-510 - Xiao Qing Lewell, Duncan B. Judd, Stephen P. Watson, Michael M. Hann:
RECAP-Retrosynthetic Combinatorial Analysis Procedure: A Powerful New Technique for Identifying Privileged Molecular Fragments with Useful Applications in Combinatorial Chemistry. 511-522 - Thomas R. Cundari, L. C. Saunders:
Modeling Lanthanide Coordination Complexes. Comparison of Semiempirical and Classical Methods. 523-528
Volume 38, Number 4, July 1998
- Paul A. D. de Maine:
High-Speed Management of the National Compound Registry. 529-543 - Nick Kemp, Michael F. Lynch:
Extraction of Information from the Text of Chemical Patents. 1. Identification of Specific Chemical Names. 544-551 - Giuseppe Scarponi, Clara Turetta, Gabriele Capodaglio, Giuseppa Toscano, Carlo Barbante, Ivo Moret, Pablo Cescon:
Chemometric Studies in the Lagoon of Venice, Italy. 1. The Environmental Quality of Water and Sediment Matrices. 552-562 - Milan Randic, Sherif El-Basil, Sonja Nikolic, Nenad Trinajstic:
Clar Polynomials of Large Benzenoid Systems. 563-574 - Davor Juretic, Ana Lucin:
The Preference Functions Method for Predicting Protein Helical Turns with Membrane Propensity. 575-585 - Arthur F. Duprat, T. Huynh, Gérard Dreyfus:
Toward a Principled Methodology for Neural Network Design and Performance Evaluation in QSAR. Application to the Prediction of LogP. 586-594 - Daren Krebsbach, Herbert L. Gelernter, Scott McN. Sieburth:
Distributed Heuristic Synthesis Search. 595-604 - Jorge F. Magallanes, Cristina Vazquez:
Automatic Classification of Steels by Processing Energy-Dispersive X-ray Spectra with Artificial Neural Networks. 605-609 - Gilles Caporossi, Pierre Hansen:
Enumeration of Polyhex Hydrocarbons to h = 21. 610-619 - David Robert, Ramon Carbó-Dorca:
Analyzing the Triple Density Molecular Quantum Similarity Measures with the INDSCAL Model. 620-623 - Lluís Amat, David Robert, Emili Besalú, Ramon Carbó-Dorca:
Molecular Quantum Similarity Measures Tuned 3D QSAR: An Antitumoral Family Validation Study. 624-631 - Gyula Tasi, Fujio Mizukami:
Scaled Effective One-Electron Method Based on G2 Theory: Results for Aliphatic Alkane Molecules. 632-638 - Brian E. Turner, Chandra L. Costello, Peter C. Jurs:
Prediction of Critical Temperatures and Pressures of Industrially Important Organic Compounds from Molecular Structure. 639-645 - Danko Milosevic, Danica Batinic, Nenad Blau, Pasko Konjevoda, Nikola Stambuk, Ana Votava-Raic, Vesna Barbaric, Ksenija Fumic, Vlatko Rumenjak, Ana Stavljenic-Rukavina, Ljiljana Nizic, Kristina Vrljicak:
Determination of Urine Saturation with Computer Program Equil 2 As a Method for Estimation of the Risk of Urolithiasis. 646-650 - Vasyl V. Kovalishyn, Igor V. Tetko, Alexander I. Luik, Vladyslav V. Kholodovych, Alessandro E. P. Villa, David J. Livingstone:
Neural Network Studies. 3. Variable Selection in the Cascade-Correlation Learning Architecture. 651-659 - Igor V. Tetko, Alessandro E. P. Villa, Tatyana I. Aksenova, Walter L. Zielinski, James Brower, Elizabeth R. Collantes, William J. Welsh:
Application of a Pruning Algorithm To Optimize Artificial Neural Networks for Pharmaceutical Fingerprinting. 660-668 - Weida Tong, David R. Lowis, Roger Perkins, Yu Chen, William J. Welsh, Dean W. Goddette, Trevor W. Heritage, Daniel M. Sheehan:
Evaluation of Quantitative Structure-Activity Relationship Methods for Large-Scale Prediction of Chemicals Binding to the Estrogen Receptor. 669-677 - Manish Kumar Shukla, P. C. Mishra:
Excited-State Molecular Electric Properties of Some Biologically Important Purines, Pyrimidines, and Azines: An ab Initio Study. 678-684 - Wing Yiu Choy, Bryan C. Sanctuary:
Using Genetic Algorithms with a Priori Knowledge for Quantitative NMR Signal Analysis. 685-690 - Guido Sello:
Similarity Measures: Is It Possible To Compare Dissimilar Structures? 691-701 - Guillermo Moyna, Randy J. Zauhar, Howard J. Williams, Ronald J. Nachman, A. I. Scott:
Comparison of Ring Current Methods for Use in Molecular Modeling Refinement of NMR Derived Three-Dimensional Structures. 702-709 - Gerta Rücker, Christoph Rücker:
Symmetry-Aided Computation of the Detour Matrix and the Detour Index. 710-714 - István Lukovits, Wolfgang Linert:
Polarity-Numbers of Cycle-Containing Structures. 715-719 - Alan R. Katritzky, Yilin Wang, Sulev Sild, Tarmo Tamm, Mati Karelson:
QSPR Studies on Vapor Pressure, Aqueous Solubility, and the Prediction of Water-Air Partition Coefficients. 720-725 - Matthew D. Wessel, Peter C. Jurs, John W. Tolan, Steven M. Muskal:
Prediction of Human Intestinal Absorption of Drug Compounds from Molecular Structure. 726-735 - Michal Kutý, Jirí Damborský, Martin Prokop, Jaroslav Koca:
A Molecular Modeling Study of the Catalytic Mechanism of Haloalkane Dehalogenase. 2. Quantum Chemical Study of Complete Reaction Mechanism. 736-741 - Nathalie Evrard-Todeschi, Josyane Gharbi-Benarous, Valéry Larue, Jean-Pierre Girault:
Predictive Study by Molecular Modeling To Promote Specific Probes of Glutamate Receptors, Using Methylated Cyclic Glutamic Acid Derivatives (trans- and cis-ACPD). Comparison with Specific Agonists. 742-760 - Asim Kumar Debnath:
Comparative Molecular Field Analysis (CoMFA) of a Series of Symmetrical Bis-Benzamide Cyclic Urea Derivatives as HIV-1 Protease Inhibitors. 761-767 - Oscar N. Ventura:
AccuModel vl.1 for Windows 95. 768-770 - Robert E. Buntrock:
Specialty Chemicals Electronic Source Book, 1997 Edition on CD-ROM. 771-771 - Stephen R. Heller:
Symantec ACT! 4.0 for Windows. 772-772 - Stephen R. Heller:
Microsoft Office97. 773-773 - Matthew Clark:
Molecular Mechanics across Chemistry. By Anthony K. Rappé and Carla J. Casewit. University Science Books: Sausalito, California 1997, 444 pp. ISBN 0-935702-77-6. 774-774
Volume 38, Number 5, September 1998
- Harco de Hilster, Ad H. M. Thiers, Jan H. Noordik:
Computational Chemistry Network Services and User Interfacing. 2. 775-779 - Attilio Immirzi:
Using Symbolic Problems in Teaching Chemistry. 780-784 - Mariya I. Skvortsova, Igor I. Baskin, Ivan V. Stankevich, Vladimir A. Palyulin, Nikolai S. Zefirov:
Molecular Similarity. 1. Analytical Description of the Set of Graph Similarity Measures. 785-790 - James Douglas Pulfer, Clement Waine:
An Efficient Monte Carlo Approach to Optimization. 791-797 - Jean Brocas, Francis Buekenhout, Michel Dehon:
Enantiomeric Labeling of Reaction Graphs. 798-810 - Andrey A. Dobrynin:
Formula for Calculating the Wiener Index of Catacondensed Benzenoid Graphs. 811-814 - Dragan Amic, Dusanka Davidovic-Amic, Drago Beslo, Bono Lucic, Nenad Trinajstic:
QSAR of Flavylium Salts as Inhibitors of Xanthine Oxidase. 815-818 - Dragan Amic, Dusanka Davidovic-Amic, Drago Beslo, Bono Lucic, Nenad Trinajstic, Sonja Nikolic:
The Vertex-Connectivity Index Revisited. 819-822 - Mirko Lepovic, Ivan Gutman:
A Collective Property of Trees and Chemical Trees. 823-826 - O. Araujo, J. A. De la Peña:
Some Bounds for the Connectivity Index of a Chemical Graph. 827-831 - Jukka-Pekka Salo, Ari Yliniemelä, Jyrki Taskinen:
Parameter Refinement for Molecular Docking. 832-839 - Alan R. Katritzky, Sulev Sild, Mati Karelson:
General Quantitative Structure-Property Relationship Treatment of the Refractive Index of Organic Compounds. 840-844 - Eñaut Urrestarazu Ramos, Wouter H. J. Vaes, Henk J. M. Verhaar, Joop L. M. Hermens:
Quantitative Structure-Activity Relationships for the Aquatic Toxicity of Polar and Nonpolar Narcotic Pollutants. 845-852 - Harry P. Schultz, Tor P. Schultz:
Topological Organic Chemistry. 11. Graph Theory and Reciprocal Schultz-Type Molecular Topological Indices of Alkanes and Cycloalkanes. 853-857 - Thomas R. Kowar:
Genetic Function Approximation Experimental Design (GFAXD): A New Method for Experimental Design. 858-866 - Yukio Tominaga:
Data Structure Comparison Using Box Counting Analysis. 867-875 - Shinsaku Fujita:
Pseudo-Point Groups and Subsymmetry-Itemized Enumeration for Characterizing the Symmetries of 1, 4-Dioxane and 1, 4-Oxathiane Derivatives. 876-884