Volume 39,
Number 1,
January 1999
Papers from the ACS Symposium on Chemical Diversity,
Dallas,
1998
- Denis M. Bayada, Hans Hamersma, Vincent J. van Geerestein:
Molecular Diversity and Representativity in Chemical Databases.
1-10
Electronic Edition (link) BibTeX
- David T. Stanton:
Evaluation and Use of BCUT Descriptors in QSAR and QSPR Studies.
11-20
Electronic Edition (link) BibTeX
- David T. Stanton, Timothy W. Morris, Siddhartha Roychoudhury, Christian N. Parker:
Application of Nearest-Neighbor and Cluster Analyses in Pharmaceutical Lead Discovery.
21-27
Electronic Edition (link) BibTeX
- Robert S. Pearlman, Karl M. Smith:
Metric Validation and the Receptor-Relevant Subspace Concept.
28-35
Electronic Edition (link) BibTeX
- Dora Schnur:
Design and Diversity Analysis of Large Combinatorial Libraries Using Cell-Based Methods.
36-45
Electronic Edition (link) BibTeX
- Catherine M. Murray, Stephen J. Cato:
Design of Libraries To Explore Receptor Sites.
46-50
Electronic Edition (link) BibTeX
- Dimitris K. Agrafiotis, Victor S. Lobanov:
An Efficient Implementation of Distance-Based Diversity Measures Based on k-d Trees.
51-58
Electronic Edition (link) BibTeX
- Matevz Pompe, Marjana Novic:
Prediction of Gas-Chromatographic Retention Indices Using Topological Descriptors.
59-67
Electronic Edition (link) BibTeX
- A. Vrancic, K. Rupnik, L. Klasinc, Sean P. McGlynn:
Time-Resolved Profiles in Modulated Polarization Spectroscopy.
68-76
Electronic Edition (link) BibTeX
- Janez Zerovnik:
Szeged Index of Symmetric Graphs.
77-80
Electronic Edition (link) BibTeX
Chemical Information
Chemical Computation
Molecular Modeling
Book Reviews
Volume 39,
Number 2,
March 1999
This issue contains papers given at the First INDO
- 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
Electronic Edition (link) BibTeX
- R. B. King:
Chemical Structure and Superconductivity.
180-191
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- Rainer Brüggemann, Hans-Georg Bartel:
A Theoretical Concept To Rank Environmentally Significant Chemicals.
211-217
Electronic Edition (link) BibTeX
- Lalji Dixit, T. S. R. Prasada Rao:
Heats of Adsorption of Hydrocarbons on Zeolite Surfaces: A Mathematical Approach.
218-223
Electronic Edition (link) BibTeX
- Paul G. Mezey:
Holographic Electron Density Shape Theorem and Its Role in Drug Design and Toxicological Risk Assessment.
224-230
Electronic Edition (link) BibTeX
- John C. Dearden, Taravat Ghafourian:
Hydrogen Bonding Parameters for QSAR: Comparison of Indicator Variables, Hydrogen Bond Counts, Molecular Orbital and Other Parameters.
231-235
Electronic Edition (link) BibTeX
- Frank R. Burden, David A. Winkler:
New QSAR Methods Applied to Structure-Activity Mapping and Combinatorial Chemistry.
236-242
Electronic Edition (link) BibTeX
- Chandan Raychaudhury, Ashesh Nandy:
Indexing Scheme and Similarity Measures for Macromolecular Sequences.
243-247
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- Subhash C. Basak, Brian D. Gute, Shibnath Ghatak:
Prediction of Complement-Inhibitory Activity of Benzamidines Using Topological and Geometric Parameters.
255-260
Electronic Edition (link) BibTeX
- Milan Randic, Subhash C. Basak:
Optimal Molecular Descriptors Based on Weighted Path Numbers.
261-266
Electronic Edition (link) BibTeX
- T. Thakuria, M. L. Das, P. K. Bhattacharyya, C. Medhi:
Proton Induced Structural Reorganization of a Few Carbonyl Molecules in the Ground and Excited States.
267-271
Electronic Edition (link) BibTeX
- Sunil Gupta, Manjit Singh, A. K. Madan:
Superpendentic Index: A Novel Topological Descriptor for Predicting Biological Activity.
272-277
Electronic Edition (link) BibTeX
Chemical Information
Chemical Computation
- Svetlana Markovic, Ivan Gutman:
Spectral Moments of the Edge Adjacency Matrix in Molecular Graphs. Benzenoid Hydrocarbons.
289-293
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- Zheng Ouyang, Shengang Yuan, Josef Brandt, Chongzhi Zheng:
An Effective Topological Symmetry Perception and Unique Numbering Algorithm.
299-303
Electronic Edition (link) BibTeX
- T. Wayne Schultz, Mark T. D. Cronin:
Response-Surface Analyses for Toxicity to Tetrahymena pyriformis: Reactive Carbonyl-Containing Aliphatic Chemicals.
304-309
Electronic Edition (link) BibTeX
- Timea Gérczei, Bence Asbóth, Gábor Náray-Szabó:
Conservative Electrostatic Potential Patterns at Enzyme Active Sites: The Anion-Cation-Anion Triad.
310-315
Electronic Edition (link) BibTeX
- Koji Satoh, Kimito Funatsu:
A Novel Approach to Retrosynthetic Analysis Using Knowledge Bases Derived from Reaction Databases.
316-325
Electronic Edition (link) BibTeX
- Lemont B. Kier, Chao-Kun Cheng, Bernard Testa:
A Cellular Automata Model of the Percolation Process.
326-332
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
Molecular Modeling
- 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
Electronic Edition (link) BibTeX
- Jonathan D. Gough, Lowell H. Hall:
Modeling Antileukemic Activity of Carboquinones with Electrotopological State and Chi Indices.
356-361
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- Alexander Moskovsky, Alexander Nemukhin:
Modeling the Solvation Sites in Rare-Gas Matrices with the Simulated Annealing Monte Carlo Technique.
370-375
Electronic Edition (link) BibTeX
- Thomas R. Cundari, Jun Deng:
PM3(tm) Analysis of Transition-Metal Complexes.
376-381
Electronic Edition (link) BibTeX
- Kui Zhang, Alice Chung-Phillips:
A Computational Study of Intramolecular Proton Transfer in Gaseous Protonated Glycine.
382-395
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
Computer Software Reviews
Book Reviews
- 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
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
Volume 39,
Number 3,
May 1999
Papers from the Symposium Patent Searching as the Millenium Nears,
held in Dallas,
March 30,
1998
Chemical Information
Chemical Computation
- 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
Electronic Edition (link) BibTeX
- Gregory A. Bakken, Peter C. Jurs:
Prediction of Methyl Radical Addition Rate Constants from Molecular Structure.
508-514
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- Andrea Zaliani, Emanuela Gancia:
MS-WHIM Scores for Amino Acids: A New 3D-Description for Peptide QSAR and QSPR Studies.
525-533
Electronic Edition (link) BibTeX
- Douglas J. Klein, Ivan Gutman:
Wiener-Number-Related Sequences.
534-536
Electronic Edition (link) BibTeX
- Dea-Sik Hong, Soo Gyeong Cho:
Ab Initio Study of Chlorosilanes: Dipole Moments and Charge Distributions.
537-542
Electronic Edition (link) BibTeX
- Mirba Romero, Morella Sánchez, Anibal Sierraalta, Luis Rincón, Fernando Ruette:
Simulation Techniques in Parametric Hamiltonians.
543-549
Electronic Edition (link) BibTeX
- Gustavo A. Arteca:
Path-Integral Calculation of the Mean Number of Overcrossings in an Entangled Polymer Network.
550-557
Electronic Edition (link) BibTeX
- Romualdo Benigni, Laura Passerini, David J. Livingstone, Mark A. Johnson, Alessandro Giuliani:
Infrared Spectra Information and Their Correlation with QSAR Descriptors.
558-562
Electronic Edition (link) BibTeX
- István Lukovits:
Isomer Generation: Syntactic Rules for Detection of Isomorphism.
563-568
Electronic Edition (link) BibTeX
- Malcolm J. McGregor, Steven M. Muskal:
Pharmacophore Fingerprinting. 1. Application to QSAR and Focused Library Design.
569-574
Electronic Edition (link) BibTeX
- Romualdo Benigni, Grazia Gallo, Fabrizio Giorgi, Alessandro Giuliani:
On the Equivalence Between Different Descriptions of Molecules: Value for Computational Approaches.
575-578
Electronic Edition (link) BibTeX
- Igor Novak:
Numerical Study of Tetrahedral Bond Angles.
579-581
Electronic Edition (link) BibTeX
Molecular Modeling
- Alan H. Lipkus:
Mining a Large Database for Peptidomimetic Ring Structures Using a Topological Index.
582-586
Electronic Edition (link) BibTeX
- Daniel A. Liotard, Andrew Holder:
An Implementation of Configuration Interaction in a General Purpose Semiempirical Context.
587-593
Electronic Edition (link) BibTeX
- Daniel D. Robinson, Paul D. Lyne, W. Graham Richards:
Alignment of 3D-Structures by the Method of 2D-Projections.
594-600
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- Thy-Hou Lin, Jia-Jiunn Lin, Yung-Feng Huang, Jin-Hwang Liu:
Clustering Peptide Structures through Identification of Commonly Exposed Groups.
622-629
Electronic Edition (link) BibTeX
Correspondence
Computer Software Reviews
Volume 39,
Number 4,
July 1999
Chemical Information
Chemical Computation
- Drago Cvetkovi, Patrick W. Fowler:
A Group-Theoretical Bound for the Number of Main Eigenvalues of a Graph.
638-641
Electronic Edition (link) BibTeX
- Gustavo A. Arteca, Orlando Tapia:
Characterization of Fold Diversity among Proteins with the Same Number of Amino Acid Residues.
642-649
Electronic Edition (link) BibTeX
- Yenamandra S. Prabhakar:
Analysis of Tetrahedral Carbon in QSAR Studies. A Case Study Using 3-Hydroxy-3-methylglutaryl-Coenzyme A Reductase Inhibitors.
650-653
Electronic Edition (link) BibTeX
- Svetlana Markovic:
Tenth Spectral Moment for Molecular Graphs of Phenylenes.
654-658
Electronic Edition (link) BibTeX
- Igor I. Strokov, Konstantin S. Lebedev:
Computer Aided Method for Chemical Structure Elucidation Using Spectral Databases and 13C NMR Correlation Tables.
659-665
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- Andrey A. Dobrynin, Ivan Gutman:
The Average Wiener Index of Trees and Chemical Trees.
679-683
Electronic Edition (link) BibTeX
- Alan R. Katritzky, Tarmo Tamm, Yilin Wang, Sulev Sild, Mati Karelson:
QSPR Treatment of Solvent Scales.
684-691
Electronic Edition (link) BibTeX
- Alan R. Katritzky, Tarmo Tamm, Yilin Wang, Mati Karelson:
A Unified Treatment of Solvent Properties.
692-698
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- Martin Cernohorský, Sofiane Kettou, Jaroslav Koca:
VADER: New Software for Exploring Interconversions on Potential Energy Surfaces.
705-712
Electronic Edition (link) BibTeX
- Bernhard Seebass, Ernö Pretsch:
Automated Compatibility Tests of the Molecular Formulas or Structures of Organic Compounds with Their Mass Spectra.
713-717
Electronic Edition (link) BibTeX
- Hang Su, Zhi-Hong Che, Jian-Min Wu, Rong Li:
Classification Mapping and Its Application on Chemical Systems.
718-727
Electronic Edition (link) BibTeX
- Julian M. Ivanov, Gerrit Schüürmann:
Simple Algorithms for Determining the Molecular Symmetry.
728-737
Electronic Edition (link) BibTeX
Molecular Modeling
Computer Software Reviews
Volume 39,
Number 5,
September 1999
Chemical Computation
- Alexandru T. Balaban, Subhash C. Basak, Denise R. Mills:
Normal Boiling Points of 1, -Alkanedinitriles: The Highest Increment in a Homologous Series.
769-774
Electronic Edition (link) BibTeX
- T. J. Hou, J. M. Wang, N. Liao, X. J. Xu:
Applications of Genetic Algorithms on the Structure-Activity Relationship Analysis of Some Cinnamamides.
775-781
Electronic Edition (link) BibTeX
- Cheng-de Lin, Gui-qing Fan:
Algorithms for the Count of Linearly Independent and Minimal Conjugated Circuits in Benzenoid Hydrocarbons.
782-787
Electronic Edition (link) BibTeX
- Gerta Rücker, Christoph Rücker:
On Topological Indices, Boiling Points, and Cycloalkanes.
788-802
Electronic Edition (link) BibTeX
- Laimutis Bytautas, Douglas J. Klein:
Alkane Isomer Combinatorics: Stereostructure Enumeration and Graph-Invariant and Molecular-Property Distributions.
803-818
Electronic Edition (link) BibTeX
- Takashi Nakayama, Koichi Tanaka, Yuko Nishimoto:
Computer-Assisted Thermal Analysis System Founded on Case-Based Reasoning.
819-832
Electronic Edition (link) BibTeX
- Gordon G. Cash:
A Simple Program for Computing Characteristic Polynomials with Mathematica.
833-834
Electronic Edition (link) BibTeX
- James A. Platts, Darko Butina, Michael H. Abraham, Anne Hersey:
Estimation of Molecular Linear Free Energy Relation Descriptors Using a Group Contribution Approach.
835-845
Electronic Edition (link) BibTeX
- Richard G. A. Bone, Michael A. Firth, Richard A. Sykes:
SMILES Extensions for Pattern Matching and Molecular Transformations: Applications in Chemoinformatics.
846-860
Electronic Edition (link) BibTeX
- Roberta Bursi, Thuy Dao, Theo van Wijk, Marcel de Gooyer, Edwin Kellenbach, Paul Verwer:
Comparative Spectra Analysis (CoSA): Spectra as Three-Dimensional Molecular Descriptors for the Prediction of Biological Activities.
861-867
Electronic Edition (link) BibTeX
- Scott A. Wildman, Gordon M. Crippen:
Prediction of Physicochemical Parameters by Atomic Contributions.
868-873
Electronic Edition (link) BibTeX
- Chunsheng Cai, Peter de B. Harrington:
Wavelet Transform Preprocessing for Temperature Constrained Cascade Correlation Neural Networks.
874-880
Electronic Edition (link) BibTeX
- Ling Xue, Jeffrey W. Godden, Jürgen Bajorath:
Database Searching for Compounds with Similar Biological Activity Using Short Binary Bit String Representations of Molecules.
881-886
Electronic Edition (link) BibTeX
- Xin Chen, Andrew Rusinko III, Alexander Tropsha, S. Stanley Young:
Automated Pharmacophore Identification for Large Chemical Data Sets1.
887-896
Electronic Edition (link) BibTeX
Molecular Modeling
Volume 39,
Number 6,
November 1999
Chemical Information
Chemical Computation
- Shushen Liu, Hailing Liu, Zhining Xia, Chenzhong Cao, Zhiliang Li:
Molecular Distance-Edge Vector (): An Extension from Alkanes to Alcohols.
951-957
Electronic Edition (link) BibTeX
- Tanaji T. Talele, Santosh S. Kulkarni, Vithal M. Kulkarni:
Development of Pharmacophore Alignment Models as Input for Comparative Molecular Field Analysis of a Diverse Set of Azole Antifungal Agents.
958-966
Electronic Edition (link) BibTeX
- Dragan Amic, Dusanka Davidovic-Amic, Drago Beslo, Bono Lucic, Nenad Trinajstic:
Prediction of pK Values, Half-Lives, and Electronic Spectra of Flavylium Salts from Molecular Structure.
967-973
Electronic Edition (link) BibTeX
- Eric S. Goll, Peter C. Jurs:
Prediction of the Normal Boiling Points of Organic Compounds from Molecular Structures with a Computational Neural Network Model.
974-983
Electronic Edition (link) BibTeX
- Gilles Caporossi, Drago Cvetkovi, Ivan Gutman, Pierre Hansen:
Variable Neighborhood Search for Extremal Graphs. 2. Finding Graphs with Extremal Energy.
984-996
Electronic Edition (link) BibTeX
- Ovanes G. Mekenyan, Dimitar Dimitrov, Nina Nikolova, Stoyan Karabunarliev:
Conformational Coverage by a Genetic Algorithm.
997-1016
Electronic Edition (link) BibTeX
- Andrew Rusinko III, Mark W. Farmen, Christophe G. Lambert, Paul L. Brown, S. Stanley Young:
Analysis of a Large Structure/Biological Activity Data Set Using Recursive Partitioning.
1017-1026
Electronic Edition (link) BibTeX
- Ludmila Dolmatova, Valery Tchistiakov, Cyril Ruckebusch, Nathalie Dupuy, Jean-Pierre Huvenne, Pierre Legrand:
Hierarchical Neural Network Modeling for Infrared Spectra Interpretation of Modified Starches.
1027-1036
Electronic Edition (link) BibTeX
- Ernesto Estrada, Lissette Rodríguez:
Edge-Connectivity Indices in QSPR/QSAR Studies, 1. Comparison to Other Topological Indices in QSPR Studies.
1037-1041
Electronic Edition (link) BibTeX
- Ernesto Estrada:
Edge-Connectivity Indices in QSPR/QSAR Studies, 2. Accounting for Long-Range Bond Contributions.
1042-1048
Electronic Edition (link) BibTeX
- Chuanhao Wan, Peter de B. Harrington:
Self-Configuring Radial Basis Function Neural Networks for Chemical Pattern Recognition.
1049-1056
Electronic Edition (link) BibTeX
- Artem Cherkasov, Mats Jonsson:
Substituent Effects on Thermochemical Properties of C-, N-, O-, and S-Centered Radicals. Physical Interpretation of Substituent Effects.
1057-1063
Electronic Edition (link) BibTeX
- Gregory A. Bakken, Peter C. Jurs:
Prediction of Hydroxyl Radical Rate Constants from Molecular Structure.
1064-1075
Electronic Edition (link) BibTeX
- Giuseppina C. Gini, Marco Lorenzini, Emilio Benfenati, Paola Grasso, Maurizio Bruschi:
Predictive Carcinogenicity: A Model for Aromatic Compounds, with Nitrogen-Containing Substituents, Based on Molecular Descriptors Using an Artificial Neural Network.
1076-1080
Electronic Edition (link) BibTeX
- Eric S. Goll, Peter C. Jurs:
Prediction of Vapor Pressures of Hydrocarbons and Halohydrocarbons from Molecular Structure with a Computational Neural Network Model.
1081-1089
Electronic Edition (link) BibTeX
- Rama K. Mishra, Ying-Ting Lin, Shyi-Long Lee:
Quantum Chemical AM1 Treatment of the Circumscribing Algorithm: Fullerene Growth Mechanism.
1090-1093
Electronic Edition (link) BibTeX
- Rosana Vendrame, R. S. Braga, Y. Takahata, D. S. Galvão:
Structure-Activity Relationship Studies of Carcinogenic Activity of Polycyclic Aromatic Hydrocarbons Using Calculated Molecular Descriptors with Principal Component Analysis and Neural Network Methods.
1094-1104
Electronic Edition (link) BibTeX
- Chenzhong Cao, Shusheng Liu, Zhiliang Li:
On Molecular Polarizability: 2. Relationship to the Boiling Point of Alkanes and Alcohols.
1105-1111
Electronic Edition (link) BibTeX
- Luwei Zhao, Ping Li, Samuel H. Yalkowsky:
Predicting the Entropy of Boiling for Organic Compounds.
1112-1116
Electronic Edition (link) BibTeX
- Paulina Mata:
The CIP System Again: Respecting Hierarchies Is Always a Must.
1117-1118
Electronic Edition (link) BibTeX
- Mircea Braban, Iuliana Pop, Xavier Willard, Dragos Horvath:
Reactivity Prediction Models Applied to the Selection of Novel Candidate Building Blocks for High-Throughput Organic Synthesis of Combinatorial Libraries.
1119-1127
Electronic Edition (link) BibTeX
Molecular Modeling
- Santosh S. Kulkarni, Vithal M. Kulkarni:
Structure Based Prediction of Binding Affinity of Human Immunodeficiency Virus-1 Protease Inhibitors.
1128-1140
Electronic Edition (link) BibTeX
- Prabha Venkatarangan, Anton J. Hopfinger:
Prediction of Ligand-Receptor Binding Free Energy by 4D-QSAR Analysis: Application to a Set of Glucose Analogue Inhibitors of Glycogen Phosphorylase.
1141-1150
Electronic Edition (link) BibTeX
- Anton J. Hopfinger, Andrea Reaka, Prabha Venkatarangan, José S. Duca, Shen Wang:
Construction of a Virtual High Throughput Screen by 4D-QSAR Analysis: Application to a Combinatorial Library of Glucose Inhibitors of Glycogen Phosphorylase b.
1151-1160
Electronic Edition (link) BibTeX
- Andrew R. Leach, John Bradshaw, Darren V. S. Green, Michael M. Hann, John J. Delany III:
Implementation of a System for Reagent Selection and Library Enumeration, Profiling, and Design.
1161-1172
Electronic Edition (link) BibTeX
- Jiansuo Wang, Luhua Lai, Youqi Tang:
Structural Features of Toxic Chemicals for Specific Toxicity.
1173-1189
Electronic Edition (link) BibTeX
- Marina Cocchi, Pier Giuseppe De Benedetti, Renato Seeber, Lorenzo Tassi, Alessandro Ulrici:
Development of Quantitative Structure-Property Relationships Using Calculated Descriptors for the Prediction of the Physicochemical Properties (nD, , bp, , ) of a Series of Organic Solvents.
1190-1203
Electronic Edition (link) BibTeX
- David B. Terry, Jessica L. Bader, Michael Messina:
Simulated Annealing Search Algorithm for the Determination of Activation Energies and Arrhenius Prefactors from Limited Experimental Kinetic Data.
1204-1210
Electronic Edition (link) BibTeX
- Hans Matter, Thorsten Pötter:
Comparing 3D Pharmacophore Triplets and 2D Fingerprints for Selecting Diverse Compound Subsets.
1211-1225
Electronic Edition (link) BibTeX
Correspondence
Copyright © Sun May 17 00:07:34 2009
by Michael Ley (ley@uni-trier.de)
