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Journal of Chemical Information and Computer Sciences, Volume 37
Volume 37, Number 1, January 1997
- Robert D. Brown, Yvonne C. Martin:
The Information Content of 2D and 3D Structural Descriptors Relevant to Ligand-Receptor Binding. 1-9 - Daniel M. C. Domine, James Devillers, Dietrich Wienke, Lutgarde M. C. Buydens:
ART 2-A for Optimal Test Series Design in QSAR. 10-17 - David B. Turner, Simon M. Tyrrell, Peter Willett:
Rapid Quantification of Molecular Diversity for Selective Database Acquisition. 18-22 - Claire M. R. Ginn, David B. Turner, Peter Willett, Allan M. Ferguson, Trevor W. Heritage:
Similarity Searching in Files of Three-Dimensional Chemical Structures: Evaluation of the EVA Descriptor and Combination of Rankings Using Data Fusion. 23-37 - John H. Van Drie:
"Shrink-Wrap" Surfaces: A New Method for Incorporating Shape into Pharmacophoric 3D Database Searching. 38-42 - Pierre Benichou, Christine Klimczak, Philippe Borne:
Handling Genericity in Chemical Structures Using the Markush Darc Software. 43-53 - Paul E. Blower Jr., Glenn J. Myatt, Michael W. Petras:
Exploring Functional Group Transformations on CASREACT. 54-58 - Geoffrey M. Downs, John M. Barnard:
Techniques for Generating Descriptive Fingerprints in Combinatorial Libraries. 59-61 - Burton A. Leland, Bradley D. Christie, James G. Nourse, David L. Grier, Raymond E. Carhart, Tim Maffett, Steve M. Welford, Dennis H. Smith:
Managing the Combinatorial Explosion. 62-70 - Sheila Ash, Malcolm A. Cline, R. Webster Homer, Tad Hurst, Gregory B. Smith:
SYBYL Line Notation (SLN): A Versatile Language for Chemical Structure Representation. 71-79 - Mathew Hahn:
Three-Dimensional Shape-Based Searching of Conformationally Flexible Compounds. 80-86 - Thierry Laidboeur, Daniel Cabrol-Bass, Ovidiu Ivanciuc:
Determination of Topo-Geometrical Equivalence Classes of Atoms. 87-91 - Alan H. Lipkus:
A Ring-Imbedding Index and Its Use in Substructure Searching. 92-97 - Martin A. Ott
, Jan H. Noordik:
Long-Range Strategies in the LHASA Program: The Quinone Diels-Alder Transform. 98-108 - Anikó Simon, A. Peter Johnson:
Recent Advances in the CLiDE Project: Logical Layout Analysis of Chemical Documents. 109-116 - Christian A. G. Tonnelier, John Fox, Philip N. Judson, Paul J. Krause, Nicola Pappas, Mukesh Patel
:
Representation of Chemical Structures in Knowledge-Based Systems: The StAR System. 117-123 - Martin G. Grigorov, Jacques Weber, Jean M. J. Tronchet, Charles W. Jefford, Wilburn K. Milhous, Djordje Maric:
A QSAR Study of the Antimalarial Activity of Some Synthetic 1, 2, 4-Trioxanes. 124-130 - Rainer Moll:
Reaction Databases and Synthesis Planning-Combined Application and Synergetic Effects. 131-133 - Wendy A. Warr:
Combinatorial Chemistry and Molecular Diversity. An Overview. 134-140 - John M. Barnard, Geoffrey M. Downs:
Chemical Fragment Generation and Clustering Software. 141-142 - Glen A. Hopkinson:
The Accord Component Software Approach. 143-145 - Martin G. Hicks:
Surfing the Organic Chemistry Hyperdocument with CrossFire plus Reactions1. 146-147 - Nigel Greene:
Computer Software for Risk Assessment. 148-150 - Horst Bögel, Joerg Dettmann:
StrukEd-The Structural Chemistry Interface. 151-153 - Gertraud Griepke:
Chemical Databases from Springer Verlag. 154-155
Volume 37, Number 2, March 1997
- M. M. S. Karki, Kailash C. Garg:
Bibliometrics of Alkaloid Chemistry Research in India. 157-161 - Seymour B. Elk:
Fundamental Difference That Exists between Synthetic versus Analytic Chemical Nomenclature. 162-164 - John L. Schultz, Edward S. Wilks:
Multiple-Level Polymer Registration in the DuPont SCION Database. 165-170 - Edward S. Wilks:
Polymer Nomenclature and Structure: A Comparison of Systems Used by CAS, IUPAC, MDL, and DuPont, 1. Regular Single-Strand Organic Polymers. 171-192 - Edward S. Wilks:
Polymer Nomenclature and Structure: A Comparison of Systems Used by CAS, IUPAC, MDL, and DuPont, 2. Aftertreated (Post-treated), Alternating/Periodic, and Block Polymers. 193-208 - Edward S. Wilks:
Polymer Nomenclature and Structure: A Comparison of Systems Used by CAS, IUPAC, MDL, and DuPont, 3. Comb/Graft, Cross-Linked, and Dendritic/Hyperconnected/Star Polymers. 209-223 - Edward S. Wilks:
Polymer Nomenclature and Structure: A Comparison of Systems Used by CAS, IUPAC, MDL, and DuPont, 4. Stereochemistry, Inorganic, Coordination, Double-Strand, Polysiloxanes, Oligomers, Telomers. 224-235 - John Grznar, David E. Booth, Paul R. Sebastian:
The Use of Robust Smoothers in Nuclear Material Safeguards. 236-240 - John Grznar, David E. Booth, Paul R. Sebastian:
A Robust Smoothing Approach to Statistical Process Control. 241-248 - Robert C. Schweitzer, Gary W. Small:
Automated Spectrum Simulation Methods for Carbon-13 Nuclear Magnetic Resonance Spectroscopy Based on Database Retrieval and Model-Building Strategies. 249-257 - Ronald G. Forsythe Jr., Michael L. Mavrovouniotis:
Model Reduction in the Computational Modeling of Reaction Systems. 258-264 - Véronique Stoven, Jean-Philippe Annereau, Marc-André Delsuc, Jean Y. Lallemand:
A New N-Channel Maximum Entropy Method in NMR for Automatic Reconstruction of "Decoupled Spectra" and J-Coupling Determination. 265-272 - Vikas Sharma, Reena Goswami, A. K. Madan:
Eccentric Connectivity Index: A Novel Highly Discriminating Topological Descriptor for Structure-Property and Structure-Activity Studies. 273-282 - István Lukovits, Marko Razinger:
On Calculation of the Detour Index. 283-286 - Sebastián Ventura, Manuel Silva, Dolores Pérez-Bendito, César Hervás:
Computational Neural Networks in Conjunction with Principal Component Analysis for Resolving Highly Nonlinear Kinetics. 287-291 - Mircea V. Diudea:
Indices of Reciprocal Properties or Harary Indices. 292-299 - Mircea V. Diudea:
Cluj Matrix Invariants. 300-305 - Kiyoshi Hasegawa, Yoshikatsu Miyashita, Kimito Funatsu:
GA Strategy for Variable Selection in QSAR Studies: GA-Based PLS Analysis of Calcium Channel Antagonists. 306-310 - Chang-Yu Hu, Lu Xu:
Developing Molecular Identification Numbers by an All-Paths Method. 311-315 - Horst Bögel, Sven Hansen, Ulf Laube:
Visualization of Regional Properties of Hardness and Softness in Molecules. 316-319 - Ernesto Estrada:
Spectral Moments of the Edge-Adjacency Matrix of Molecular Graphs, 2. Molecules Containing Heteroatoms and QSAR Applications. 320-328 - Gilles Klopman, Meihua Tu, Joseph Talafous:
META, 3. A Genetic Algorithm for Metabolic Transform Priorities Optimization. 329-334 - Torsten Alvager, George Graham, David Hutchison, James Westgard:
Neural Network Method To Analyze Data Compression in DNA and RNA Sequences. 335-337 - Daniel Svozil
, Jirí G. K. Sevvík, Vladimir Kvasnicka:
Neural Network Prediction of the Solvatochromic Polarity/Polarizability Parameter PiH2[S_EL2;quad] . 338-342 - Tom E. Simos:
An Exponentially Fitted Method for the Numerical Solution of the Schrödinger Equation. 343-348 - Ivan Gutman
, Wolfgang Linert, István Lukovits, Andrey A. Dobrynin
:
Trees with Extremal Hyper-Wiener Index: Mathematical Basis and Chemical Applications. 349-354 - Ljiljana Pavlovic
, Ivan Gutman
:
Wiener Numbers of Phenylenes: An Exact Result. 355-358 - Kuo-Bin Li, Bryan C. Sanctuary:
Automated Resonance Assignment of Proteins Using Heteronuclear 3D NMR, 1. Backbone Spin Systems Extraction and Creation of Polypeptides. 359-366 - K. Yip, Kin Y. Tam
, Ka Fai Cedric Yiu:
An Efficient Method of Determining Diffusion Coefficients Using Eigenfunction Expansions. 367-371 - Nathalie Todeschi, Josyane Gharbi-Benarous, Veerappan Arulmozhi, Francine Acher, Robert Azerad, Jean-Pierre Girault:
Conformational Study in Water by NMR and Molecular Modeling of -Methyl-Amino Acid: Differential Conformational Properties of -Cyclic and -Methylglutamic Acid. 372-385 - Paul G. Seybold, Lemont B. Kier, Chao-Kung Cheng:
Simulation of First-Order Chemical Kinetics Using Cellular Automata. 386-391 - Juan M. Luco, Ferdinando H. Ferretti:
QSAR Based on Multiple Linear Regression and PLS Methods for the Anti-HIV Activity of a Large Group of HEPT Derivatives. 392-401 - Michel Carabedian:
SpecSolv: Artificially Intelligent or Artificially Innovative?. 402-403 - Martin Will, Joachim R. Richert:
SpecSolv-An Innovation at Work. 403-404 - Ovidiu Ivanciuc:
CODESSA Version 2.13 for Windows. 405-406 - Teri Lynn Herbert
:
Review of Pro-Cite 3 for Windows. 407-408 - Daniel J. Berger:
ChemWindow DB (4.0). 409 - Pamela J. Scott:
EndNote Plus 2.1 for Windows 3.1. 410 - Mary L. Swift:
GraphPad Prism, Data Analysis, and Scientific Graphing. 411-412 - Knut Baumann
:
Accord for Excel. 413-414 - Gordon G. Cash:
Classical and Three-Dimensional QSAR in Agro-chemistry. Edited by Corwin Hansch and Toshio Fujita. ACS Symposium Series 606. American Chemical Society: Washington, 1995, x + 342 pp, ISBN 0-8412-3321-7. 415 - Jayashri Nagaraja:
World Databases in Chemistry. Edited by C. J. Armstrong. World Databases Series. Bowker Saur: NJ, 1996, 1200 pages, ISBN 1-85739-101-2. 415 - Matthew Clark:
Computer-Aided Molecular Design. Theory and Practice. By Jean-Pierre Doucet and Jacques Weber. Academic Press: San Diego, 1996, 457 pp, ISBN 0-12-221285-1. 415-416 - Charles E. Gragg:
Computational Chemistry Using the PC. By Donald W. Rogers. VCH: New York, 1994, 247 pp, ISBN 1-56081-672-4. 416 - Narinder Singh:
Molecular Modeling from Virtual Tools to Real Problems . Edited by Thomas F. Kumosinski and Michael N. Liebman. ACS Symposium Series 576, American Chemical Society: Washington, DC, 1994, 516 pp, ISBN 0-8412-3042-0. 416
Volume 37, Number 3, May 1997
- Terri K. Attwood
, H. Avison, Michael E. Beck, Maria C. Bewley
, Alan J. Bleasby, F. Brewster, P. Cooper, Kirill Degtyarenko, A. J. Geddes, Darren R. Flower, M. P. Kelly, Shaun Lott, K. M. Measures, David J. Parry-Smith, D. N. Perkins, Philip Scordis
, David Scott, C. Worledge:
The PRINTS Database of Protein Fingerprints: A Novel Information Resource for Computational Molecular Biology. 417-424 - John L. Schultz, Edward S. Wilks:
Hierarchical Polymer Registration and Source-Based/Structure-Based Correlative Search Capability via a "Hub Concept". 425-435 - John L. Schultz, Edward S. Wilks:
Improved Indexing of Chemical Abstracts Service Post-Treated Polymers. 436-442 - Malcolm J. McGregor, Peter V. Pallai:
Clustering of Large Databases of Compounds: Using the MDL "Keys" as Structural Descriptors. 443-448 - Christoph Steinbeck
, Kurt Berlin, Clemens Richert:
MASP-A Program Predicting Mass Spectra of Combinatorial Libraries. 449-457 - Norah E. Robertson, Gonzalo R. Hidalgo:
Approaching Experimental Ionization Energies of Atoms. An Extension to 3d Electrons. 458-459 - Jon Brunvoll, Bjørg N. Cyvin, Sven J. Cyvin:
Enumeration of Unbranched Catacondensed Polygonal Systems: General Solution for Two Kinds of Polygons. 460-466 - Kuo-Bin Li, Bryan C. Sanctuary:
Automated Resonance Assignment of Proteins Using Heteronuclear 3D NMR, 2. Side Chain and Sequence-Specific Assignment. 467-477 - Heidi L. Engelhardt, Peter C. Jurs:
Prediction of Supercritical Carbon Dioxide Solubility of Organic Compounds from Molecular Structure. 478-484 - Ovidiu Ivanciuc, Thierry Laidboeur, Daniel Cabrol-Bass:
Degeneracy of Topologic Distance Descriptors for Cubic Molecular Graphs: Examples of Small Fullerenes. 485-488 - Simona Golic Grdadolnik
, P. Trebe, M. Kocevar, Tomaz Solmajer:
Structural Investigation of 5-Hydrazono-5, 6, 7, 8-tetrahydro-2H-1-benzopyran-2-ones and 5, 6, 7, 8-Tetrahydroquinoline-2, 5(1H)-diones. 489-494 - Rama K. Mishra, Swarna M. Patra:
Influence of the Hückel k Parameter on the Pairing of the Eigenvalues of Heteroconjugated Molecules. 495-500 - Michel R. L. Abadie, Jean Dayantis:
Monte Carlo Simulations of Free and Confined Walks in Reflecting Statistics. 501-509 - Horia F. Pop, Costel Sârbu
:
The Fuzzy Hierarchical Cross-Clustering Algorithm. Improvements and Comparative Study. 510-516 - Sebastián Ventura, Manuel Silva, Dolores Pérez-Bendito, César Hervás:
Estimation of Parameters of Kinetic Compartmental Models by Use of Computational Neural Networks. 517-521 - Kenji Okada, Sachiko Okada:
A DIRECT-SEARCHER Automatic System (Version 3) for Some Organic Compounds Running on Personal Computers. 522-528 - Dejan Plavsic, Milan Soskic
, Zorislav Dakovic, Ivan Gutman
, Ante Graovac:
Extension of the Z Matrix to Cycle-Containing and Edge-Weighted Molecular Graphs. 529-534 - Harald Fripertinger:
The Three-Dimensional Cycle Index of the Leapfrog of a Polyhedron. 535-537 - Brooke E. Mitchell, Peter C. Jurs:
Prediction of Autoignition Temperatures of Organic Compounds from Molecular Structure. 538-547 - Lemont B. Kier, Lowell H. Hall:
The E-State as an Extended Free Valence. 548-552 - Jaroslaw Polanski
:
The Receptor-like Neural Network for Modeling Corticosteroid and Testosterone Binding Globulins. 553-561 - Jirí Damborský
, Michal Kutý
, Miroslav Nemec, Jaroslav Koca
:
A Molecular Modeling Study of the Catalytic Mechanism of Haloalkane Dehalogenase: 1. Quantum Chemical Study of the First Reaction Step. 562-568 - Gilles Klopman, Congmei Ding, Orest T. Macina:
Computer Aided Olive Oil-Gas Partition Coefficient Calculations. 569-575 - Dimitris K. Agrafiotis
:
On the Use of Information Theory for Assessing Molecular Diversity. 576-580 - Dragan Amic, Dusanka Davidovic-Amic, Drago Beslo
, Bono Lucic, Nenad Trinajstic:
The Use of the Ordered Orthogonalized Multivariate Linear Regression in a Structure-Activity Study of Coumarin and Flavonoid Derivatives as Inhibitors of Aldose Reductase. 581-586 - Ovidiu Ivanciuc, Jean-Pierre Rabine, Daniel Cabrol-Bass, Annick Panaye, Jean-Pierre Doucet:
13C NMR Chemical Shift Prediction of the sp3 Carbon Atoms in the Position Relative to the Double Bond in Acyclic Alkenes. 587-598 - Richard A. Lewis, Jonathan S. Mason, Iain M. McLay:
Similarity Measures for Rational Set Selection and Analysis of Combinatorial Libraries: The Diverse Property-Derived (DPD) Approach. 599-614 - Renxiao Wang, Ying Fu, Luhua Lai:
A New Atom-Additive Method for Calculating Partition Coefficients. 615-621 - Alexandre Hocquet
:
Alchemy 2000 Version 1.00 for Windows: A Review. 622-623 - Stephen R. Heller:
Symantec ACT! 3.0 for Windows 95. 624 - Zahra Behdadfar Kamarei:
Parallel Computing in Computational Chemistry. Edited by Timothy G. Mattson. ACS Symposium Series 592. American Chemical Society: Washington, DC, 1995, viii + 222 pp, ISBN 0-8412-3166-4.. 625 - Robert E. Buntrock:
Electronic Conference on Trends in Organic Chemistry: ECTOC-1/CD. June 12-July 7, 1995. Edited by Henry S. Rzepa, Jonathan M. Goodman, Christopher Leach. The Royal Society of Chemistry: London, 1996, CD-ROM disk. 625 - Matthew Clark:
Introduction to Theoretical Organic Chemistry and Molecular Modeling. William B. Smith. VCH: New York, 1996, 192 pp, ISBN 1-56081-937-5. 625 - Veronica Calderhead:
The Information Revolution: Impact on Science and Technology. Edited by J.-E. Dubois and N. Gershon. Springer: Berlin, 1996, 273 pp, ISBN: 3-540-60855-9. 625-626 - Venkat K. Raman:
Reviews in Computational Chemistry, Volume 8. Edited by Kenny B. Lipkowitz and Donald B. Boyd. VCH Publishers, New York, NY, 324 pp, June 1996, ISBN 1-56081-929-4. 626 - Milan Randic:
Genetic Algorithms in Molecular Modeling. Edited by James Devillers. Academic Press: London, 1996, xi + 327 pp, ISBN 0-12-213810-4. 626-627 - Narinder Singh:
Computer Software Applications in Chemistry. By Peter C. Jurs. Second Edition. John Wiley & Sons, Inc.: New York, 1996, 291 pp, ISBN 0-471-10587-2. 627-628 - Robert E. Buntrock:
Online Searching: A Scientists's Perspective. A Guide for the Chemical and Life Sciences . Damon D. Ridley. John Wiley & Sons, 1996, 344+xx pp, ISBN 0-471-96520-0. 628 - Alexandru T. Balaban:
Neural Networks in QSAR and Drug Design. Edited by J. Devillers. Volume 2 in the Series: Principles of QSAR and Drug Design. Academic Press: San Diego, 1996, 284 pp. ISBN 0-12-213815-5. 628-629 - Alexandru T. Balaban, Xiaoyu Liu, Douglas J. Klein, Darko Babic, Thomas G. Schmalz, William A. Seitz, Milan Randic:
Graphic Invariants for Fullerenes [J. Chem. Inf. Comput. Sci 35, 396-404 (1995)]. 630
Volume 37, Number 4, July 1997
- Nenad Trinajstic, Sonja Nikolic
, Bono Lucic, Dragan Amic, Zlatko Mihalic
:
The Detour Matrix in Chemistry. 631-638 - George W. A. Milne:
Mathematics as a Basis for Chemistry. 639-644 - Alexandru T. Balaban:
From Chemical Topology to 3D Geometry. 645-650 - Subhash C. Basak, Brian D. Gute, Gregory D. Grunwald:
Use of Topostructural, Topochemical, and Geometric Parameters in the Prediction of Vapor Pressure: A Hierarchical QSAR Approach. 651-655 - Douglas J. Klein, Darko Babic:
Partial Orderings in Chemistry. 656-671 - Milan Randic:
On Characterization of Chemical Structure. 672-687 - Keiichiro Ozawa, Toshimasa Yasuda, Shinsaku Fujita:
Substructure Search with Tree-Structured Data. 688-695 - Seymour B. Elk:
Uniparametricity-Why a Canonical Ordering (and a Consistent Nomenclature) for Organic Compounds Continues To Evade Us. 696-700 - Yunde Xiao, Yuanyuan Qiao, Jinpei Zhang, Shaofan Lin, Weidong Zhang:
A Method for Substructure Search by Atom-Centered Multilayer Code. 701-704 - Susanne Bauerschmidt, Johann Gasteiger:
Overcoming the Limitations of a Connection Table Description: A Universal Representation of Chemical Species. 705-714 - Igor I. Baskin
, Vladimir A. Palyulin
, Nikolai S. Zefirov:
A Neural Device for Searching Direct Correlations between Structures and Properties of Chemical Compounds. 715-721