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Journal of Chemical Information and Computer Sciences, Volume 39
Volume 39, Number 1, January 1999
- Denis M. Bayada, Hans Hamersma, Vincent J. van Geerestein:
Molecular Diversity and Representativity in Chemical Databases. 1-10 - David T. Stanton:
Evaluation and Use of BCUT Descriptors in QSAR and QSPR Studies. 11-20 - David T. Stanton, Timothy W. Morris, Siddhartha Roychoudhury, Christian N. Parker:
Application of Nearest-Neighbor and Cluster Analyses in Pharmaceutical Lead Discovery. 21-27 - Robert S. Pearlman, Karl M. Smith:
Metric Validation and the Receptor-Relevant Subspace Concept. 28-35 - Dora Schnur:
Design and Diversity Analysis of Large Combinatorial Libraries Using Cell-Based Methods. 36-45 - Catherine M. Murray, Stephen J. Cato:
Design of Libraries To Explore Receptor Sites. 46-50 - Dimitris K. Agrafiotis, Victor S. Lobanov:
An Efficient Implementation of Distance-Based Diversity Measures Based on k-d Trees. 51-58 - Matevz Pompe, Marjana Novic:
Prediction of Gas-Chromatographic Retention Indices Using Topological Descriptors. 59-67 - Aljosa Vrancic, Kresimir Rupnik, Leo Klasinc, Sean P. McGlynn:
Time-Resolved Profiles in Modulated Polarization Spectroscopy. 68-76 - Janez Zerovnik:
Szeged Index of Symmetric Graphs. 77-80
- Steven M. Bachrach, Anatoli Krassavine, Darin C. Burleigh:
End-User Customized Chemistry Journal Articles. 81-85 - Xinjian Yan, Jiaju Zhou, Zhihong Xu:
Concept Design of Computer-Aided Study on Traditional Chinese Drugs. 86-89
- Ernesto Estrada:
Generalized Spectral Moments of the Iterated Line Graphs Sequence. A Novel Approach to QSPR Studies. 90-95 - R. W. Kaziro:
Mathematica-Assisted Learning in Physical Chemistry. 96-103 - Lionello Pogliani:
Modeling Properties with Higher-Level Molecular Connectivity Descriptors. 104-111 - Kiyoshi Hasegawa, Toshiro Kimura, Kimito Funatsu:
GA Strategy for Variable Selection in QSAR Studies: Application of GA-Based Region Selection to a 3D-QSAR Study of Acetylcholinesterase Inhibitors. 112-120 - Bono Lui, Nenad Trinajstic:
Multivariate Regression Outperforms Several Robust Architectures of Neural Networks in QSAR Modeling. 121-132 - Lei Liu, Qing-Xiang Guo:
Wavelet Neural Network and Its Application to the Inclusion of -Cyclodextrin with Benzene Derivatives. 133-138 - Biye Ren:
A New Topological Index for QSPR of Alkanes. 139-143 - Jerry Ray Dias:
The Most Stable Class of Benzenoid Hydrocarbons and Their Topological Characteristics - Total Resonant Sextet Benzenoids Revisited. 144-150 - Shinsaku Fujita:
Benzene Derivatives with Achiral and Chiral Substituents and Relevant Derivatives Derived from D6h Skeletons. Symmetry-Itemized Enumeration and Symmetry Characterization by the Unit-Subduced Cycle Index Approach. 151-163 - Hua Gao, Christopher I. Williams, Paul Labute, Jürgen Bajorath:
Binary Quantitative Structure-Activity Relationship (QSAR) Analysis of Estrogen Receptor Ligands. 164-168
- Valerie J. Gillet, Peter Willett, John Bradshaw, Darren V. S. Green:
Selecting Combinatorial Libraries to Optimize Diversity and Physical Properties. 169-177
- Gordon G. Cash:
Molecular Modeling on the PC By Matthew F. Schlecht. Wiley-VCH: New York, 1998, xviii + 763 pp, ISBN 0-471-18567-1. 178-178 - Matthew Clark:
Chemical Librarianship: Challenges and Opportunities Edited by Arleen N. Somerville. Haworth Press, Inc.: New York, 1997, 228pp. ISBN 0-7890-0388-0. 178
Volume 39, Number 2, March 1999
- Subhash C. Basak, George W. A. Milne, Milan Randic, Dilip K. Sinha:
First Indo-U.S. Workshop on Mathematical Chemistry with Applications in Molecular Design and Hazard Assessment of Chemicals. 179-179 - R. B. King:
Chemical Structure and Superconductivity. 180-191 - Haruo Hosoya, Machiko Gotoh, Miyuki Murakami, Shigeko Ikeda:
Topological Index and Thermodynamic Properties, 5. How Can We Explain the Topological Dependency of Thermodynamic Properties of Alkanes with the Topology of Graphs? 192-196 - Jerry Ray Dias:
Directed toward the Development of a Unified Structure Theory of Polycyclic Conjugated Hydrocarbons: The Aufbau Principle in Structure/Similarity Studies. 197-203 - Tanaji T. Talele, Vithal M. Kulkarni:
Three-Dimensional Quantitative Structure-Activity Relationship (QSAR) and Receptor Mapping of Cytochrome P-45014DM Inhibiting Azole Antifungal Agents1. 204-210 - Rainer Brüggemann, Hans-Georg Bartel:
A Theoretical Concept To Rank Environmentally Significant Chemicals. 211-217 - Lalji Dixit, T. S. R. Prasada Rao:
Heats of Adsorption of Hydrocarbons on Zeolite Surfaces: A Mathematical Approach. 218-223 - Paul G. Mezey:
Holographic Electron Density Shape Theorem and Its Role in Drug Design and Toxicological Risk Assessment. 224-230 - John C. Dearden, Taravat Ghafourian:
Hydrogen Bonding Parameters for QSAR: Comparison of Indicator Variables, Hydrogen Bond Counts, Molecular Orbital and Other Parameters. 231-235 - Frank R. Burden, David A. Winkler:
New QSAR Methods Applied to Structure-Activity Mapping and Combinatorial Chemistry. 236-242 - Chandan Raychaudhury, Ashesh Nandy:
Indexing Scheme and Similarity Measures for Macromolecular Sequences. 243-247 - Chandan Raychaudhury, Asok Banerjee, Partha Bag, Syamal Roy:
Topological Shape and Size of Peptides: Identification of Potential Allele Specific Helper T Cell Antigenic Sites. 248-254 - Subhash C. Basak, Brian D. Gute, Shibnath Ghatak:
Prediction of Complement-Inhibitory Activity of Benzamidines Using Topological and Geometric Parameters. 255-260 - Milan Randic, Subhash C. Basak:
Optimal Molecular Descriptors Based on Weighted Path Numbers. 261-266 - T. Thakuria, M. L. Das, P. K. Bhattacharyya, Chitrani Medhi:
Proton Induced Structural Reorganization of a Few Carbonyl Molecules in the Ground and Excited States. 267-271 - Sunil Gupta, Manjit Singh, A. K. Madan:
Superpendentic Index: A Novel Topological Descriptor for Predicting Biological Activity. 272-277
- Victor David:
Estimation of the Information Content in Ultraviolet-Visible Molecular Absorption Spectrometry. 278-280 - Faiz A. Parkar, Don Parkin:
Comparison of Beilstein CrossFirePlusReactions and the Selective Reaction Databases under ISIS. 281-288
- Svetlana Markovic, Ivan Gutman:
Spectral Moments of the Edge Adjacency Matrix in Molecular Graphs. Benzenoid Hydrocarbons. 289-293 - M. D. Barratt, J. J. Langowski:
Validation and Subsequent Development of the Derek Skin Sensitization Rulebase by Analysis of the BgVV List of Contact Allergens. 294-298 - Zheng Ouyang, Shengang Yuan, Josef Brandt, Chongzhi Zheng:
An Effective Topological Symmetry Perception and Unique Numbering Algorithm. 299-303 - T. Wayne Schultz, Mark T. D. Cronin:
Response-Surface Analyses for Toxicity to Tetrahymena pyriformis: Reactive Carbonyl-Containing Aliphatic Chemicals. 304-309 - Timea Gérczei, Bence Asbóth, Gábor Náray-Szabó:
Conservative Electrostatic Potential Patterns at Enzyme Active Sites: The Anion-Cation-Anion Triad. 310-315 - Koji Satoh, Kimito Funatsu:
A Novel Approach to Retrosynthetic Analysis Using Knowledge Bases Derived from Reaction Databases. 316-325 - Lemont B. Kier, Chao-Kun Cheng, Bernard Testa:
A Cellular Automata Model of the Percolation Process. 326-332 - David Robert, Lluís Amat, Ramon Carbó-Dorca:
Three-Dimensional Quantitative Structure-Activity Relationships from Tuned Molecular Quantum Similarity Measures: Prediction of the Corticosteroid-Binding Globulin Binding Affinity for a Steroid Family. 333-344
- Chris L. Waller, Mary P. Bradley:
Development and Validation of a Novel Variable Selection Technique with Application to Multidimensional Quantitative Structure-Activity Relationship Studies. 345-355 - Jonathan D. Gough, Lowell H. Hall:
Modeling Antileukemic Activity of Carboquinones with Electrotopological State and Chi Indices. 356-361 - Cyril Daveu, Ronan Bureau, Isabelle Baglin, Hervé Prunier, Jean-Charles Lancelot, Sylvain Rault:
Definition of a Pharmacophore for Partial Agonists of Serotonin 5-HT3 Receptors. 362-369 - Alexander A. Moskovsky, Alexander V. Nemukhin:
Modeling the Solvation Sites in Rare-Gas Matrices with the Simulated Annealing Monte Carlo Technique. 370-375 - Thomas R. Cundari, Jun Deng:
PM3(tm) Analysis of Transition-Metal Complexes. 376-381 - Kui Zhang, Alice Chung-Phillips:
A Computational Study of Intramolecular Proton Transfer in Gaseous Protonated Glycine. 382-395 - Juan M. Luco:
Prediction of the Brain-Blood Distribution of a Large Set of Drugs from Structurally Derived Descriptors Using Partial Least-Squares (PLS) Modeling. 396-404 - Vellarkad N. Viswanadhan, Arup K. Ghose, U. Chandra Singh, John J. Wendoloski:
Prediction of Solvation Free Energies of Small Organic Molecules: Additive-Constitutive Models Based on Molecular Fingerprints and Atomic Constants. 405-412 - R. Terreux, D. Cabrol-Bass, V. Peytou, R. Condom, R. Guedj:
Modeling of the Interaction between New Ethidium Derivatives and TAR RNA of HIV-1. 413-419
- Elizabeth J. Brown:
Fillers, Extenders, and Diluents Electronic Handbook. 420 - Stephen R. Heller:
OmniPage Pro 9.0 for Windows. 421
- Adele Hoskin:
Patent Strategy for Researchers and Research Managers By H. Jackson Knight. John Wiley & Sons: Chichester, New York, 1996, 166pp, 0-471-96095-0. 422 - Bruce Slutsky:
A Practical Guide to Combinatorial Chemistry Edited by Anthony W. Czarnik and Sheila H. DeWitt. ACS Professional Reference Book. American Chemical Society: Washington, DC, 1997, 450 pp, ISBN 0-8412-3485-x. 422 - Bruce Slutsky:
Combinatorial Chemistry and Molecular Diversity in Drug Discovery Edited by Eric M. Gordon and James F. Kerwin, Jr.. Wiley-Liss: New York, 1998, 516 pp, ISBN 0-47-15518-7. 422
Volume 39, Number 3, May 1999
- Stephen R. Adams:
Developments in Patents Documentation in Europe during the Last Decade. 423-431 - Carol Herzberg:
Creating Customized Shared Databases of Patent Information Using Lotus Notes. 432-438 - Elvin L. Hoel:
Crossfile Searching with QPAT-US Using WordBasic Macro Tools. 439-447 - Nancy Lambert:
Patents on the Internet versus Patents Online: A Snapshot in Time. 448-452 - Edlyn S. Simmons:
Relevance Ranking in Patent Databases. Is It Relevant?. 453-462
- John W. Raymond, Tony N. Rogers:
Molecular Structure Disassembly Program (MOSDAP): A Chemical Information Model To Automate Structure-Based Physical Property Estimation. 463-474 - M. Leonor Contreras, G. M. Trevisiol, José Alvarez, G. Arias, Roberto Rozas:
Exhaustive Generation of Organic Isomers. 5. Unsaturated Optical and Geometrical Stereoisomers and a New CIP Subrule. 475-482 - Alan P. Tonge, Henry S. Rzepa, Hiroshi Yoshida:
Authentication of Internet-Based Distributed Computing Resources in Chemistry. 483-490
- John Tetteh, Takahiro Suzuki, Ed Metcalfe, Sian Howells:
Quantitative Structure-Property Relationships for the Estimation of Boiling Point and Flash Point Using a Radial Basis Function Neural Network. 491-507 - Gregory A. Bakken, Peter C. Jurs:
Prediction of Methyl Radical Addition Rate Constants from Molecular Structure. 508-514 - Ovidiu Ivanciuc, Teodora Ivanciuc, Petru A. Filip, Daniel Cabrol-Bass:
Estimation of the Liquid Viscosity of Organic Compounds with a Quantitative Structure-Property Model. 515-524 - Andrea Zaliani, Emanuela Gancia:
MS-WHIM Scores for Amino Acids: A New 3D-Description for Peptide QSAR and QSPR Studies. 525-533 - Douglas J. Klein, Ivan Gutman:
Wiener-Number-Related Sequences. 534-536 - Dea-Sik Hong, Soo Gyeong Cho:
Ab Initio Study of Chlorosilanes: Dipole Moments and Charge Distributions. 537-542 - Mirba Romero, Morella Sánchez, Anibal Sierraalta, Luis Rincón, Fernando Ruette:
Simulation Techniques in Parametric Hamiltonians. 543-549 - Gustavo A. Arteca:
Path-Integral Calculation of the Mean Number of Overcrossings in an Entangled Polymer Network. 550-557 - Romualdo Benigni, Laura Passerini, David J. Livingstone, Mark A. Johnson, Alessandro Giuliani:
Infrared Spectra Information and Their Correlation with QSAR Descriptors. 558-562 - István Lukovits:
Isomer Generation: Syntactic Rules for Detection of Isomorphism. 563-568 - Malcolm J. McGregor, Steven M. Muskal:
Pharmacophore Fingerprinting. 1. Application to QSAR and Focused Library Design. 569-574 - Romualdo Benigni, Grazia Gallo, Fabrizio Giorgi, Alessandro Giuliani:
On the Equivalence Between Different Descriptions of Molecules: Value for Computational Approaches. 575-578 - Igor Novak:
Numerical Study of Tetrahedral Bond Angles. 579-581
- Alan H. Lipkus:
Mining a Large Database for Peptidomimetic Ring Structures Using a Topological Index. 582-586 - Daniel A. Liotard, Andrew Holder:
An Implementation of Configuration Interaction in a General Purpose Semiempirical Context. 587-593 - Daniel D. Robinson, Paul D. Lyne, W. Graham Richards:
Alignment of 3D-Structures by the Method of 2D-Projections. 594-600 - Su Hwan Son, Cheol Kyu Han, Soon Kil Ahn, Jeong Hyeok Yoon, Kyoung Tai No:
Development of Three-Dimensional Descriptors Represented by Tensors: Free Energy of Hydration Density Tensor. 601-609 - Bono Lui, Nenad Trinajstic, Sulev Sild, Mati Karelson, Alan R. Katritzky:
A New Efficient Approach for Variable Selection Based on Multiregression: Prediction of Gas Chromatographic Retention Times and Response Factors. 610-621 - Thy-Hou Lin, Jia-Jiunn Lin, Yung-Feng Huang, Jin-Hwang Liu:
Clustering Peptide Structures through Identification of Commonly Exposed Groups. 622-629
- Bo Tao Fan, Annick Panaye, Jean-Pierre Doucet:
Comment on "Isomorphism, Automorphism Partitioning, and Canonical Labeling Can Be Solved in Polynomial-Time for Molecular Graphs". 630-631
- Stephen R. Heller:
Symantec Norton AntiVirus 5.0 for Windows. 632-632 - Stephen R. Heller:
Norton 2000 Version 1.0 for Windows. 633-633 - Robert E. Buntrock:
Chemical Manufacturers Electronic Directory of Trade Name Products 1997 Edition on CD-ROM. 634-634
Volume 39, Number 4, July 1999
- Matthew Clark:
Synthetic Chemical Literature. 635-637
- Drago Cvetkovi, Patrick W. Fowler:
A Group-Theoretical Bound for the Number of Main Eigenvalues of a Graph. 638-641 - Gustavo A. Arteca, Orlando Tapia:
Characterization of Fold Diversity among Proteins with the Same Number of Amino Acid Residues. 642-649 - Yenamandra S. Prabhakar:
Analysis of Tetrahedral Carbon in QSAR Studies. A Case Study Using 3-Hydroxy-3-methylglutaryl-Coenzyme A Reductase Inhibitors. 650-653 - Svetlana Markovic:
Tenth Spectral Moment for Molecular Graphs of Phenylenes. 654-658 - Igor I. Strokov, Konstantin S. Lebedev:
Computer Aided Method for Chemical Structure Elucidation Using Spectral Databases and 13C NMR Correlation Tables. 659-665 - Dmitrii Filimonov, Vladimir Poroikov, Yulia V. Borodina, Tatyana Gloriozova:
Chemical Similarity Assessment through Multilevel Neighborhoods of Atoms: Definition and Comparison with the Other Descriptors. 666-670 - Hiroko Satoh, Sachiko Itono, Kimito Funatsu, Keiko Takano, Tadashi Nakata:
A Novel Method for Characterization of Three-Dimensional Reaction Fields Based on Electrostatic and Steric Interactions toward the Goal of Quantitative Analysis and Understanding of Organic Reactions. 671-678 - Andrey A. Dobrynin, Ivan Gutman:
The Average Wiener Index of Trees and Chemical Trees. 679-683 - Alan R. Katritzky, Tarmo Tamm, Yilin Wang, Sulev Sild, Mati Karelson:
QSPR Treatment of Solvent Scales. 684-691 - Alan R. Katritzky, Tarmo Tamm, Yilin Wang, Mati Karelson:
A Unified Treatment of Solvent Properties. 692-698 - Ling Xue, Jeffrey W. Godden, Hua Gao, Jürgen Bajorath:
Identification of a Preferred Set of Molecular Descriptors for Compound Classification Based on Principal Component Analysis. 699-704 - Martin Cernohorský, Sofiane Kettou, Jaroslav Koca:
VADER: New Software for Exploring Interconversions on Potential Energy Surfaces. 705-712 - Bernhard Seebass, Ernö Pretsch:
Automated Compatibility Tests of the Molecular Formulas or Structures of Organic Compounds with Their Mass Spectra. 713-717 - Hang Su, Zhi-Hong Che, Jian-Min Wu, Rong Li:
Classification Mapping and Its Application on Chemical Systems. 718-727 - Julian M. Ivanov, Gerrit Schüürmann:
Simple Algorithms for Determining the Molecular Symmetry. 728-737
- Weifan Zheng, Sung Jin Cho, Chris L. Waller, Alexander Tropsha:
Rational Combinatorial Library Design. 3. Simulated Annealing Guided Evaluation (SAGE) of Molecular Diversity: A Novel Computational Tool for Universal Library Design and Database Mining. 738-746 - Darko Butina:
Unsupervised Data Base Clustering Based on Daylight's Fingerprint and Tanimoto Similarity: A Fast and Automated Way To Cluster Small and Large Data Sets. 747-750 - John B. O. Mitchell, Alexander Alex, Michael Snarey:
SATIS: Atom Typing from Chemical Connectivity. 751-757 - Alexandru T. Balaban, Denise R. Mills, Subhash C. Basak:
Correlation between Structure and Normal Boiling Points of Acyclic Carbonyl Compounds. 758-764
- Stephen R. Heller:
QuickBooks 99. 765-765 - Carmen Nitsche:
Active Library on Corrosion 2.0. 766-768
Volume 39, Number 5, September 1999
- Alexandru T. Balaban, Subhash C. Basak, Denise R. Mills:
Normal Boiling Points of 1, -Alkanedinitriles: The Highest Increment in a Homologous Series. 769-774 - Tingjun Hou, Junmei Wang, N. Liao, Xiaojie Xu:
Applications of Genetic Algorithms on the Structure-Activity Relationship Analysis of Some Cinnamamides. 775-781