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ORCIDJournal of Chemical Information and Computer Sciences, Volume 42
Volume 42, Number 1, January 2002
- Bryan James, Kenneth E. Caviness, Jonathan Geach, Chris Walters, Ray Hefferlin:
Global Molecular Identification from Graphs. Neutral and Ionized Main-Group Diatomic Molecules. 1-7
- Ovidiu Ivanciuc, Douglas J. Klein:
Computing Wiener-Type Indices for Virtual Combinatorial Libraries Generated from Heteroatom-Containing Building Blocks. 8-22 - Brian M. Tissue, Scott E. Van Bramer, Donald Rosenthal:
Electronic Chemistry Conferences: 7 Years of CONFCHEM. 23-25
- Knut Baumann
:
An Alignment-Independent Versatile Structure Descriptor for QSAR and QSPR Based on the Distribution of Molecular Features. 26-35 - Frank Hoehn, Ekkehard Lindner, Hermann A. Mayer, Thomas Hermle, Wolfgang Rosenstiel:
Neural Networks Evaluating NMR Data: An Approach To Visualize Similarities and Relationships of Sol-Gel Derived Inorganic-Organic and Organometallic Hybrid Polymers1. 36-45 - Wolf-Dietrich Ihlenfeldt, Johannes H. Voigt, Bruno Bienfait, Frank Oellien, Marc C. Nicklaus:
Enhanced CACTVS Browser of the Open NCI Database. 46-57 - Takayuki Kotani, Kunihiko Higashiura:
Rapid Evaluation of Molecular Shape Similarity Index Using Pairwise Calculation of the Nearest Atomic Distances. 58-63 - Ming Zhang, Lydia E. Kavraki:
A New Method for Fast and Accurate Derivation of Molecular Conformations. 64-70 - Alan R. Katritzky, Andre Lomaka, Ruslan Petrukhin, Ritu Jain, Mati Karelson, Ann E. Visser, Robin D. Rogers:
QSPR Correlation of the Melting Point for Pyridinium Bromides, Potential Ionic Liquids. 71-74 - Yeong Suk Kim, Jae Hyun Kim, Jung Sup Kim, Kyoung Tai No:
Prediction of Glass Transition Temperature (Tg) of Some Compounds in Organic Electroluminescent Devices with Their Molecular Properties. 75-81 - Svetlana Markovic, Zoran Markovic, Johan P. Engelbrecht, Robert I. McCrindle:
Spectral Moments of Polycyclic Aromatic Hydrocarbons. Solution of a Kinetic Problem. 82-86 - Jeffrey W. Godden, Jürgen Bajorath:
Chemical Descriptors with Distinct Levels of Information Content and Varying Sensitivity to Differences between Selected Compound Databases Identified by SE-DSE Analysis. 87-93 - Brian E. Mattioni, Peter C. Jurs:
Development of Quantitative Structure-Activity Relationship and Classification Models for a Set of Carbonic Anhydrase Inhibitors. 94-102 - Robert P. Sheridan:
The Most Common Chemical Replacements in Drug-Like Compounds. 103-108 - Swati Puri, James S. Chickos, William J. Welsh:
Three-Dimensional Quantitative Structure-Property Relationship (3D-QSPR) Models for Prediction of Thermodynamic Properties of Polychlorinated Biphenyls (PCBs): Enthalpy of Sublimation. 109-116 - Dimitris K. Agrafiotis, Dmitrii N. Rassokhin:
A Fractal Approach for Selecting an Appropriate Bin Size for Cell-Based Diversity Estimation. 116-122
- Thy-Hou Lin, Ging-Ming Wang, Yen-Tseng Wang:
Prediction of -Turns in Proteins Using the First-Order Markov Models. 123-133
- Teri Lynn Herbert:
EndNote 5 for Windows. 134-135
Volume 42, Number 2, March 2002
- Stuart M. Kaback:
A Patent Searcher's Personal Chronicle: 40 Years in the Evolution of a Profession. 137-142 - David N. Blauch:
Java Classes for Managing Chemical Information and Solving Generalized Equilibrium Problems. 143-146 - Scott Davidson:
Fast Generation of an Alkane-Series Dictionary Ordered by Side-Chain Complexity. 147-156
- Marko Golicnik:
On a Nonelementary Progress Curve Equation and Its Application in Enzyme Kinetics. 157-161 - Denise Yaffe, Yoram Cohen, Gabriela Espinosa, Alex Arenas, Francesc Giralt:
Fuzzy ARTMAP and Back-Propagation Neural Networks Based Quantitative Structure-Property Relationships (QSPRs) for Octanol-Water Partition Coefficient of Organic Compounds. 162-183 - Jaroslaw Polanski, Rafal Gieleciak, Andrzej Bak:
The Comparative Molecular Surface Analysis (COMSA) - A Nongrid 3D QSAR Method by a Coupled Neural Network and PLS System: Predicting pKa Values of Benzoic and Alkanoic Acids. 184-191 - Xueliang Fang, Shaomeng Wang:
A Web-Based 3D-Database Pharmacophore Searching Tool for Drug Discovery. 192-198 - Jianhua Yao, Bo Tao Fan, Jean-Pierre Doucet, Annick Panaye, Jianfeng Li, Chuantao Sun, Shengang Yuan:
SIRS-SS: A System for Simulating IR/Raman Spectra, 2. Procedures and Performance. 199-207 - András Németh, Tamás Vidóczy, Károly Héberger, Zsolt Kúti, János Wágner:
MECHGEN: Computer Aided Generation and Reduction of Reaction Mechanisms. 208-214 - Daniel J. Graham:
Information and Organic Molecules: Structure Considerations via Integer Statistics. 215-221 - Zhixiang Yin, Fengyue Zhang, Jin Xu:
A Chinese Postman Problem Based on DNA Computing. 222-224 - Alan R. Katritzky, Ritu Jain, Andre Lomaka, Ruslan Petrukhin, Mati Karelson, Ann E. Visser, Robin D. Rogers:
Correlation of the Melting Points of Potential Ionic Liquids (Imidazolium Bromides and Benzimidazolium Bromides) Using the CODESSA Program. 225-231 - Brian E. Mattioni, Peter C. Jurs:
Prediction of Glass Transition Temperatures from Monomer and Repeat Unit Structure Using Computational Neural Networks. 232-240 - Jens Meiler, Erdogan Sanli, Jochen Junker, Reinhard Meusinger, Thomas Lindel, Martin Will, Walter Maier, Matthias Köck:
Validation of Structural Proposals by Substructure Analysis and 13C NMR Chemical Shift Prediction. 241-248 - Sergei V. Trepalin, Vadim A. Gerasimenko, Andrey V. Kozyukov, Nikolay P. Savchuk, Andrey A. Ivaschenko:
New Diversity Calculations Algorithms Used for Compound Selection. 249-258 - Marc L. Mansfield, David G. Covell, Robert L. Jernigan:
A New Class of Molecular Shape Descriptors, 1. Theory and Properties. 259-273 - Lei Nie, Shouguo Wu, Xiangqin Lin, Longzhen Zheng, Lei Rui:
Approximate Derivative Calculated by Using Continuous Wavelet Transform. 274-283 - Zun Yao Wang, Toshio Watanabe, Ohgi Takahashi, Kenji Morihashi, Osamu Kikuchi:
Reaction Space Map Representation of the Chlorination/Dechlorination Reactions of Polychlorobenzenes. 284-289 - Hlaing Hlaing Maw, Lowell H. Hall:
E-State Modeling of HIV-1 Protease Inhibitor Binding Independent of 3D Information. 290-298 - Swati Puri, James S. Chickos, William J. Welsh:
Three-Dimensional Quantitative Structure-Property Relationship (3D-QSPR) Models for Prediction of Thermodynamic Properties of Polychlorinated Biphenyls (PCBs): Enthalpy of Vaporization. 299-304 - John W. Raymond, Eleanor J. Gardiner, Peter Willett:
Heuristics for Similarity Searching of Chemical Graphs Using a Maximum Common Edge Subgraph Algorithm. 305-316 - Xavier Gironés, Ramon Carbó-Dorca:
Using Molecular Quantum Similarity Measures under Stochastic Transformation To Describe Physical Properties of Molecular Systems. 317-325 - Gustavo A. Arteca:
Analytical Estimation of Scaling Behavior for the Entanglement Complexity of a Bond Network. 326-330 - Amit Kulkarni, Yi Han, Anton J. Hopfinger:
Predicting Caco-2 Cell Permeation Coefficients of Organic Molecules Using Membrane-Interaction QSAR Analysis. 331-342
- Gabriela Espinosa, Alex Arenas, Francesc Giralt:
An Integrated SOM-Fuzzy ARTMAP Neural System for the Evaluation of Toxicity. 343-359 - Sulev Sild, Mati Karelson:
A General QSPR Treatment for Dielectric Constants of Organic Compounds. 360-367 - James S. Chickos, Gary Nichols, Paul Ruelle:
The Estimation of Melting Points and Fusion Enthalpies Using Experimental Solubilities, Estimated Total Phase Change Entropies, and Mobile Order and Disorder Theory. 368-374
- Valerie J. Gillet, Wael Khatib, Peter Willett, Peter J. Fleming, Darren V. S. Green:
Combinatorial Library Design Using a Multiobjective Genetic Algorithm. 375-385 - Sabry El-Taher, K. M. El-sawy, Rifaat Hilal:
Electronic Structure of Some Adenosine Receptor Antagonists. VQSAR Investigation. 386-392 - Paul E. Blower Jr., Michael Fligner, Joseph S. Verducci, Jeffrey Bjoraker:
On Combining Recursive Partitioning and Simulated Annealing To Detect Groups of Biologically Active Compounds. 393-404 - Steffen Schmidt, Peer Bork, Thomas Dandekar:
A Versatile Structural Domain Analysis Server Using Profile Weight Matrices. 405-407 - Fumiyoshi Yamashita, Shin-ichi Fujiwara, Mitsuru Hashida:
The "Latent Membrane Permeability" Concept: QSPR Analysis of Inter/Intralaboratorically Variable Caco-2 Permeability. 408-413 - Fred A. Hamprecht, Walter Thiel, Wilfred F. van Gunsteren:
Chemical Library Subset Selection Algorithms: A Unified Derivation Using Spatial Statistics. 414-428 - Ronan Bureau, Cyril Daveu, Jean-Charles Lancelot, Sylvain Rault:
Molecular Design Based on 3D-Pharmacophore. Application to 5-HT Subtypes Receptors. 429-436 - György M. Keserü, László Molnár:
METAPRINT: A Metabolic Fingerprint. Application to Cassette Design for High-Throughput ADME Screening. 437-444
Volume 42, Number 3, May 2002
- Nigel Wiseman:
Traditional Chinese Medicine: A Brief Outline. 445-455
- Markus Vöge, Anthony J. Guttmann, Iwan Jensen:
On the Number of Benzenoid Hydrocarbons. 456-466 - Stephen Adams:
Information Sources on Post-Grant Actions to Pharmaceutical Patents. 467-472 - Qian Dong, Xinjian Yan, Randolph C. Wilhoit, Xiangrong Hong, Robert D. Chirico, Vladimir V. Diky, Michael Frenkel:
Data Quality Assurance for Thermophysical Property Databases - Applications to the TRC SOURCE Data System. 473-480 - Xuebin Qiao, Tingjun Hou, Wei Zhang, SenLi Guo, Xiaojie Xu:
A 3D Structure Database of Components from Chinese Traditional Medicinal Herbs. 481-489
- Jan Cz. Dobrowolski:
On the Belt and Moebius Isomers of the Coronene Molecule. 490-499 - Michael Daszykowski, Beata Walczak, Desire L. Massart:
Looking for Natural Patterns in Analytical Data, 2. Tracing Local Density with OPTICS. 500-507 - Rudolf Kiralj, Márcia M. C. Ferreira:
Predicting Bond Lengths in Planar Benzenoid Polycyclic Aromatic Hydrocarbons: A Chemometric Approach. 508-523 - Yachun Liu, Jin Xu, Linqiang Pan, Shiying Wang:
DNA Solution of a Graph Coloring Problem. 524-528 - Yachun Liu, Xiaofeng Guo, Jin Xu, Linqiang Pan, Shiying Wang:
Some Notes on 2-D Graphical Representation of DNA Sequence. 529-533 - Jan Turulski, Jan Niedzielski:
Use of Graph Theory in Thermodynamics of Phase Equilibria. 534-539 - Oleg A. Raevsky, Sergey V. Trepalin, Helen P. Trepalina, Vadim A. Gerasimenko, Olga E. Raevskaja:
SLIPPER-2001 - Software for Predicting Molecular Properties on the Basis of Physicochemical Descriptors and Structural Similarity. 540-549 - Florence L. Stahura, Jeffrey W. Godden, Jürgen Bajorath:
Differential Shannon Entropy Analysis Identifies Molecular Property Descriptors that Predict Aqueous Solubility of Synthetic Compounds with High Accuracy in Binary QSAR Calculations. 550-558 - Eduardo J. Delgado, Joel B. Alderete:
On the Calculation of Henry's Law Constants of Chlorinated Benzenes in Water from Semiempirical Quantum Chemical Methods. 559-563 - Robert Ponec, Xavier Gironés, Ramon Carbó-Dorca:
Molecular Basis of Linear Free Energy Relationships. The Nature of Inductive Effect in Aliphatic Series. 564-570 - Gordon G. Cash, Sandi Klavzar, Marko Petkovsek:
Three Methods for Calculation of the Hyper-Wiener Index of Molecular Graphs. 571-576 - Bärbel M. R. Stadler, Peter F. Stadler:
Generalized Topological Spaces in Evolutionary Theory and Combinatorial Chemistry. 577-585 - Mohamed Nohair, Driss Zakarya, A. Berrada:
Autocorrelation Method Adapted To Generate New Atomic Environments: Application for the Prediction of 13-C Chemical Shifts of Alkanes. 586-591 - Y. H. Xiang, Mancang Liu, X. Y. Zhang, Ruisheng Zhang, Zhide Hu, Bo Tao Fan, Jean-Pierre Doucet, Annick Panaye:
Quantitative Prediction of Liquid Chromatography Retention of N-Benzylideneanilines Based on Quantum Chemical Parameters and Radial Basis Function Neural Network. 592-597 - Chitrani Medhi:
The Models of Proton Assisted and the Unassisted Formation of CGC Base Triplets. 598-601 - Lu Xu, Jia-An Yang, Ya-Ping Wu:
Effective Descriptions of Molecular Structures and the Quantitative Structure-Activity Relationship Studies. 602-606 - Kari Tuppurainen, Marja Viisas, Reino Laatikainen, Mikael Peräkylä:
Evaluation of a Novel Electronic Eigenvalue (EEVA) Molecular Descriptor for QSAR/QSPR Studies: Validation Using a Benchmark Steroid Data Set. 607-613 - Patrick Fontana, Ernö Pretsch:
Automatic Spectra Interpretation, Structure Generation, and Ranking. 614-619 - Davor Juretic, Larisa Zoranic, Damir Zucic:
Basic Charge Clusters and Predictions of Membrane Protein Topology. 620-632 - Norbert Laube, Vera Labedzke, Stefan Hergarten, Albrecht Hesse:
Determination of Urinary Calcium-Oxalate Formation Risk with BONN-Risk-Index and EQUIL Applied to a Family. 633-639 - Christoph Rücker, Gerta Rücker, Markus Meringer:
Exploring the Limits of Graph Invariant- and Spectrum-Based Discrimination of (Sub)structures. 640-650 - Kimberly Rose, Lowell H. Hall, Lemont B. Kier:
Modeling Blood-Brain Barrier Partitioning Using the Electrotopological State. 651-666 - Chenzhong Cao, Hua Yuan:
On Molecular Polarizability, 4. Evaluation of the Ionization Potential for Alkanes and Alkenes with Polarizability. 667-672 - Jen-Shiang K. Yu, Chin-Hui Yu:
Recent Advances in PC-Linux Systems for Electronic Structure Computations by Optimized Compilers and Numerical Libraries. 673-681 - Viviana Consonni, Roberto Todeschini, Manuela Pavan:
Structure/Response Correlations and Similarity/Diversity Analysis by GETAWAY Descriptors, 1. Theory of the Novel 3D Molecular Descriptors. 682-692 - Viviana Consonni, Roberto Todeschini, Manuela Pavan, Paola Gramatica:
Structure/Response Correlations and Similarity/Diversity Analysis by GETAWAY Descriptors, 2. Application of the Novel 3D Molecular Descriptors to QSAR/QSPR Studies. 693-705 - Antonija Lesar, Milan Hodoscek:
Transition State Structure and Energetics of the N2O + X (X = Cl, Br) Reactions. 706-711
- Bernard Testa, Lemont B. Kier, Chao-Kun Cheng:
A Cellular Automata Model of Water Structuring by a Chiral Solute. 712-716
- Igor V. Tetko:
Neural Network Studies, 4. Introduction to Associative Neural Networks. 717-728 - Jennifer Pittman, Jerome Sacks, S. Stanley Young:
The Construction and Assessment of a Statistical Model for the Prediction of Protein Assay Data. 729-741 - Jing Lei, Jiaju Zhou:
A Marine Natural Product Database. 742-748 - Shu-Shen Liu, Chun-Sheng Yin, Lian-Sheng Wang:
Combined MEDV-GA-MLR Method for QSAR of Three Panels of Steroids, Dipeptides, and COX-2 Inhibitors. 749-756 - Ling Xue, Jürgen Bajorath:
Accurate Partitioning of Compounds Belonging to Diverse Activity Classes. 757-764
- James R. Weeks, Jan Kuras, William G. Town, Bryan A. Vickery:
The Chemistry Preprint Server: An Experiment in Scientific Communication. 765-766 - Henry S. Rzepa:
Chemistry Preprints. 767-767 - Denise Yaffe, Yoram Cohen, Gabriela Espinosa, Alex Arenas, Francesc Giralt:
A Fuzzy ARTMAP Based Quantitative Structure-Property Relationship (QSPR) for Predicting Aqueous Solubility of Organic Compounds J. Chem. Inf. Comput. Sci 41, 1177-1207 (2001). 768-768
Volume 42, Number 4, July 2002
- Alexander Golbraikh, Danail Bonchev, Alexander Tropsha:
Novel ZE-Isomerism Descriptors Derived from Molecular Topology and Their Application to QSAR Analysis. 769-787
- Simona Funar-Timofei, Gerrit Schüürmann:
Comparative Molecular Field Analysis (CoMFA) of Anionic Azo Dye-Fiber Affinities I: Gas-Phase Molecular Orbital Descriptors. 788-795 - Li Xing, Robert C. Glen:
Novel Methods for the Prediction of logP, pKa, and logD. 796-805 - Lars Carlsen, Dorte B. Lerche, Peter B. Sørensen:
Improving the Predicting Power of Partial Order Based QSARs through Linear Extensions. 806-811 - Alexandre Varnek, Georges Wipff, Vitaly P. Solov'ev, A. F. Solotnov:
Assessment of the Macrocyclic Effect for the Complexation of Crown-Ethers with Alkali Cations Using the Substructural Molecular Fragments Method. 812-829 - William L. Fitch, Malcolm McGregor, Alan R. Katritzky, Andre Lomaka, Ruslan Petrukhin, Mati Karelson:
Prediction of Ultraviolet Spectral Absorbance Using Quantitative Structure-Property Relationships. 830-840 - Ludovic Kurunczi, Marius Olah, Tudor I. Oprea, Cristian Bologa, Zeno Simon:
MTD-PLS: A PLS-Based Variant of the MTD Method, 2. Mapping Ligand-Receptor Interactions. Enzymatic Acetic Acid Esters Hydrolysis. 841-846 - Xavier Gironés, Lluís Amat, Ramon Carbó-Dorca:
Modeling Large Macromolecular Structures Using Promolecular Densities. 847-852 - Antonija Lesar, Saa Prebil, Milan Hodoscek:
Enthalpy of the Gas-Phase CO2 + Mg Reaction from ab Initio Total Energies. 853-857 - Biye Ren:
Novel Atomic-Level-Based AI Topological Descriptors: Application to QSPR/QSAR Modeling. 858-868 - Mark T. D. Cronin, Aynur O. Aptula, John C. Dearden, Judith C. Duffy, Tatiana I. Netzeva, Hiren Patel, Philip H. Rowe, T. Wayne Schultz, Andrew P. Worth, Konstantinos Voutzoulidis, Gerrit Schüürmann:
Structure-Based Classification of Antibacterial Activity. 869-878 - Brett A. Tounge, Lori B. Pfahler, Charles H. Reynolds:
Chemical Information Based Scaling of Molecular Descriptors: A Universal Chemical Scale for Library Design and Analysis. 879-884 - Jeffrey W. Godden, Ling Xue, Douglas B. Kitchen, Florence L. Stahura, E. James Schermerhorn, Jürgen Bajorath:
Median Partitioning: A Novel Method for the Selection of Representative Subsets from Large Compound Pools. 885-893 - Hubert Maehr:
Graphic Representation of Configuration in Two-Dimensional Space. Current Conventions, Clarifications, and Proposed Extensions1, 2. 894-902 - Dimitris K. Agrafiotis, Walter Cedeño, Victor S. Lobanov:
On the Use of Neural Network Ensembles in QSAR and QSPR. 903-911 - Yong-Jin Xu, Mark Johnson:
Using Molecular Equivalence Numbers To Visually Explore Structural Features that Distinguish Chemical Libraries. 912-926 - Sung Jin Cho, Mark A. Hermsmeier:
Genetic Algorithm Guided Selection: Variable Selection and Subset Selection. 927-936 - Doron Chema, Oren M. Becker:
A Method for Correlations Analysis of Coordinates: Applications for Molecular Conformations. 937-946 - Ansgar Schuffenhauer, Jürg Zimmermann, Ruedi Stoop, Jan-Jan van der Vyver, Steffano Lecchini, Edgar Jacoby:
An Ontology for Pharmaceutical Ligands and Its Application for in Silico Screening and Library Design. 947-955