journals/jcamd/CinoneHC00:::Nunzia Cinone::Hans-Dieter Höltje::Angelo Carotti:::Development of a unique 3D interaction model of endogenous and synthetic peripheral benzodiazepine receptor ligands.
journals/jcamd/ChauH02:::P.-L. Chau::P. W. A. Howe:::Analysis methods for identifying coordinated movements during ligand unbinding.
journals/jcamd/BegerBW02:::Richard D. Beger::Dan A. Buzatu::Jon G. Wilkes:::Combining NMR spectral and structural data to form models of polychlorinated dibenzodioxins, dibenzofurans, and biphenyls binding to the AhR.
journals/jcamd/GohdaMOK00:::Keigo Gohda::Ichiro Mori::Daisaku Ohta::Takeshi Kikuchi:::A CoMFA analysis with conformational propensity: An attempt to analyze the SAR of a set of molecules with different conformational flexibility using a 3D-QSAR method.
journals/jcamd/FuretCLPSTT95:::Pascal Furet::Giorgio Caravatti::Nicholas Lydon::John P. Priestle::Janusz M. Sowadski::Uwe Trinks::Peter Traxler:::Modelling study of protein kinase inhibitors: Binding mode of staurosporine and origin of the selectivity of CGP 52411.
journals/jcamd/WaterbeemdSJ01:::Han van de Waterbeemd::Dennis A. Smith::Barry C. Jones:::Lipophilicity in PK design: methyl, ethyl, futile.
journals/jcamd/CamilleriLMM93:::Patrick Camilleri::David J. Livingstone::José A. Murphy::David T. Manallack:::Chiral chromatography and multivariate quantitative structure-property relationships of benzimidazole sulphoxides.
journals/jcamd/BersukerBBP99:::Isaac B. Bersuker::Süleyman Bahceci::James E. Boggs::Robert S. Pearlman:::An electron-conformational method of identification of pharmacophore and anti-pharmacophore shielding: Application to rice blast activity.
journals/jcamd/RaultBPR92:::Sylvain Rault::Ronan Bureau::Juan Carlos Pilo::Max Robba:::Comparative molecular field analysis of CCK-A antagonists using field-fit as an alignment technique. A convenient guide to design new CCK-A ligands.
journals/jcamd/TroconisMNM98:::Mary Troconis::Wenwen Ma::David E. Nichols::Jerry McLaughlin:::Molecular modeling study of tubulosine and other related ipecac alkaloids.
journals/jcamd/MayerKTK99:::Bernd Mayer::Ch. Th. Klein::I. N. Topchieva::G. Köhler:::Selective assembly of cyclodextrins on poly(ethylene oxide)-poly(propylene oxide) block copolymers.
journals/jcamd/BajorathA97:::Jürgen Bajorath::Alejandro Aruffo:::Prediction of the three-dimensional structure of the human Fas receptor by comparative molecular modeling.
journals/jcamd/MareliusGHHA98:::John Marelius::Malin Graffner-Nordberg::Tomas Hansson::Anders Hallberg::Johan Åqvist:::Computation of affinity and selectivity: Binding of 2, 4-diaminopteridine and 2, 4-diaminoquinazoline inhibitors to dihydrofolate reductases.
journals/jcamd/DouguetTG00:::Dominique Douguet::Etienne Thoreau::Gérard Grassy:::A genetic algorithm for the automated generation of small organic molecules: Drug design using an evolutionary algorithm.
journals/jcamd/NederkoornGKT96:::Paul H. J. Nederkoorn::Erna M. van Gelder::Gabriëlle M. Donné-Op den Kelder::Henk Timmerman:::The agonistic binding site at the histamine H2 receptor. II. Theoretical investigations of histamine binding to receptor models of the seven alpha-helical transmembrane domain.
journals/jcamd/KleinKKCE02:::Christian Th. Klein::Dominik Kaiser::Stephan Kopp::Peter Chiba::Gerhard F. Ecker:::Similarity based SAR (SIBAR) as tool for early ADME profiling.
journals/jcamd/BohmBW99:::Hans-Joachim Böhm::David W. Banner::Lutz Weber:::Combinatorial docking and combinatorial chemistry: Design of potent non-peptide thrombin inhibitors.
journals/jcamd/DammkoehlerKSM95:::R. A. Dammkoehler::S. F. Karasek::E. F. B. Shands::Garland R. Marshall:::Sampling conformational hyperspace: Techniques for improving completeness.
journals/jcamd/SchaftenaarN00:::G. Schaftenaar::J. H. Noordik:::Molden: a pre- and post-processing program for molecular and electronic structures.
journals/jcamd/KearsleyUSM94:::Simon K. Kearsley::Dennis J. Underwood::Robert P. Sheridan::Michael D. Miller:::Flexibases: A way to enhance the use of molecular docking methods.
journals/jcamd/MakinoEK99:::Shingo Makino::Todd J. A. Ewing::Irwin D. Kuntz:::DREAM++: Flexible docking program for virtual combinatorial libraries.
journals/jcamd/VerkhivkerBGRACFLLMR00:::Gennady Verkhivker::Djamal Bouzida::Daniel K. Gehlhaar::Paul A. Rejto::Sandra Arthurs::Anthony B. Colson::Stephan T. Freer::Veda Larson::Brock A. Luty::Tami Marrone::Peter W. Rose:::Deciphering common failures in molecular docking of ligand-protein complexes.
journals/jcamd/NilakantanBH97:::Ramaswamy Nilakantan::Norman Bauman::Kevin S. Haraki:::Database diversity assessment: New ideas, concepts, and tools.
journals/jcamd/HernandezOL97:::Begoña Hernández::Modesto Orozco::F. Javier Luque:::Role of the tautomerism of 2-azaadenine and 2-azahypoxanthine in substrate recognition by xanthine oxidase.
journals/jcamd/NicklausMB92:::Marc C. Nicklaus::George W. A. Milne::Terrence R. Burke Jr.:::QSAR of conformationally flexible molecules: Comparative molecular field analysis of protein-tyrosine kinase inhibitors.
journals/jcamd/HasegawaDYMS94:::Kiyoshi Hasegawa::Takeo Deushi::Hiroshi Yoshida::Yoshikastu Miyashita::Shin-ichi Sasaki:::Chemometric QSAR studies of antifungal azoxy compounds.
journals/jcamd/GrootenhuisRKK94:::Peter D. J. Grootenhuis::Diana C. Roe::Peter A. Kollman::Irwin D. Kuntz:::Finding potential DNA-binding compounds by using molecular shape.
journals/jcamd/BaellHN02:::Jonathan B. Baell::Andrew J. Harvey::Raymond S. Norton:::Design and synthesis of type-III mimetics of ShK toxin.
journals/jcamd/HindleRBL02:::Sally A. Hindle::Matthias Rarey::Christian Buning::Thomas Lengauer:::Flexible docking under pharmacophore type constraints.
journals/jcamd/GrecoNPSV94:::Giovanni Greco::Ettore Novellino::Maurizio Pellecchia::Carlo Silipo::Antonio Vittoria:::Effects of variable selection on CoMFA coefficient contour maps in a set of triazines inhibiting DHFR.
journals/jcamd/HannongbuaPLW99:::Supa Hannongbua::Pornpan Pungpo::Jumras Limtrakul::Peter Wolschann:::Quantitative structure-activity relationships and comparative molecular field analysis of TIBO derivatised HIV-1 reverse transcriptase inhibitors.
journals/jcamd/BarakatD95b:::M. T. Barakat::P. M. Dean:::The atom assignment problem in automated de novo drug design. 3. Algorithms for optimization of fragment placement onto 3D molecular graphs.
journals/jcamd/CallebautTBBPM94:::Isabelle Callebaut::Anne Tasso::Robert Brasseur::Arsène Burny::Daniel Portetelle::Jean Paul Mornon:::Common prevalence of alanine and glycine in mobile reactive centre loops of serpins and viral fusion peptides: Do prions possess a fusion peptide?
journals/jcamd/AlkortaV93:::Ibon Alkorta::Hugo O. Villar:::Considerations on the recognition of the D1 receptor by agonists.
journals/jcamd/MierkeHK94:::Dale F. Mierke::Thomas Huber::Horst Kessler:::Coupling constants agian: Experimental restraints in structure refinement.
journals/jcamd/ElkinZHJ00:::Carl D. Elkin::Harmon J. Zuccola::James M. Hogle::Diane Joseph-McCarthy:::Computational design of d-peptide inhibitors of hepatitis delta antigen dimerization.
journals/jcamd/SheridanNB94:::Robert P. Sheridan::Robert B. Nachbar::Bruce L. Bush:::Extending the trend vector: The trend matrix and sample-based partial least squares.
journals/jcamd/Southerland94:::William M. Southerland:::A molecular model of the folate binding site of Pneumocystis carinii dihydrofolate reductase.
journals/jcamd/GreshP99:::Nohad Gresh::Martine Perrée-fauvet:::Major versus minor groove DNA binding of a bisarginylporphyrin hybrid molecule: A molecular mechanics investigation.
journals/jcamd/GolbraikhT02:::Alexander Golbraikh::Alexander Tropsha:::Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection.
journals/jcamd/PaulinoEVTET98:::M. Paulino::A. Esteves::M. Vega::G. Tabares::R. Ehrlich::O. Tapia:::Modelling a 3D structure for EgDf1 from shape Echinococcus granulosus: putative epitopes, phosphorylation motifs and ligand.
journals/jcamd/WilcoxRPBEBTM01:::R. E. Wilcox::J. E. Ragan::Robert S. Pearlman::M. Y.-K. Brusniak::R. M. Eglen::D. W. Bonhaus::T. E. Tenner Jr.::J. D. Miller:::High-affinity interactions of ligands at recombinant Guinea pig 5HT7 receptors.
journals/jcamd/RaymondW02:::John W. Raymond::Peter Willett:::Effectiveness of graph-based and fingerprint-based similarity measures for virtual screening of 2D chemical structure databases.
journals/jcamd/RobertGC99:::David Robert::Xavier Gironés::Ramon Carbó-Dorca:::Facet diagrams for quantum similarity data.
journals/jcamd/KnegtelBESGG99:::Ronald M. A. Knegtel::Denis M. Bayada::Richard A. Engh::Wolfgang von der Saal::Vincent J. van Geerestein::Peter D. J. Grootenhuis:::Comparison of two implementations of the incremental construction algorithm in flexible docking of thrombin inhibitors.
journals/jcamd/JorgensenNL02:::Anne Techau Jørgensen::Per-Ola Norrby::Tommy Liljefors:::Investigation of the metal binding site in methionine aminopeptidase by density functional theory.
journals/jcamd/HanssonMA98:::Tomas Hansson::John Marelius::Johan Åqvist:::Ligand binding affinity prediction by linear interaction energy methods.
journals/jcamd/VerdonkBKKK93:::Marcel L. Verdonk::Gertjan J. Boks::Huub Kooijman::Jan A. Kanters::Jan Kroon:::Stereochemistry of charged nitrogen-aromatic interactions and its involvement in ligand-receptor binding.
journals/jcamd/PovedaFVG01:::L. A. Poveda::V. R. Ferro::J. M. García de la Vega::R. H. González-Jonte:::A theoretical approach to the influence of the macrocycle conformation on the molecular electronic structure in Mg-porphyrins.
journals/jcamd/ChanCG92:::S. L. Chan::P.-L. Chau::J. M. Goodman:::Ligand atom partial charges assignment for complementary electrostatic potentials.
journals/jcisd/NefatiCL96:::Hedi Nefati::Jean-Michel Cense::Jean-Jacques Legendre:::Prediction of the Impact Sensitivity by Neural Networks.
journals/jcisd/BrockJJK82:::William H. Brock::K. A. Jensen::Christian Klixbuell Jorgensen::George B. Kauffman:::Searching the literature to learn how the term ligand became a part of the chemical language.
journals/jcisd/Graybeal84:::Jack D. Graybeal:::A one-quarter-one-credit course in chemical literature.
journals/jcisd/ZhouDG03:::Zhigang Zhou::Qianhuan Dai::Tong Gu:::A QSAR Model of PAHs Carcinogenesis Based on Thermodynamic Stabilities of Biactive Sites.
journals/jcisd/Hicks92:::Martin G. Hicks:::Similarity and the Beilstein Information System: Searching for concepts with current facts.
journals/jcisd/Hicks94:::Martin G. Hicks:::CD-ROM chemical databases: The influence of data structure and graphical user interfaces on information access.
journals/jcisd/NelsonJ94:::Todd M. Nelson::Peter C. Jurs:::Prediction of Aqueous Solubility of Organic Compounds.
journals/jcisd/Sommerville76:::Arleen N. Sommerville:::Academia and the Environment. An Academic Library's Response to Needs for Environmental Information.
journals/jcisd/TakeuchiKI90:::Kei Takeuchi::Chiaki Kuroda::Masaru Ishida:::Prolog-based functional group perception and calculation of 1-octanol/water partition coefficients using Rekker's fragment method.
journals/jcisd/CarlsonCHZ96:::Chris M. Carlson::Richard John Cavanaugh::Ray A. Hefferlin::George V. Zhuvikin:::Periodic Systems of Molecular States from the Boson Group Dynamics of SO(3) × SU(2)s.
journals/jcisd/Baumann97:::Knut Baumann:::Accord for Excel.
journals/jcisd/Grosse76:::William C. Grosse:::Information Activities in Support of the EPA Pesticide Program.
journals/jcisd/BaumerS92:::Luca Baumer::Guido Sello:::New method for the calculation of bond native polarity using molecular electronic energy.
journals/jcisd/KnopMST90:::Jan V. Knop::Wolfgang R. Mueller::Klaus Szymanski::Nenad Trinajstic:::Use of small computers for large computations: enumeration of polyhex hydrocarbons.
journals/jcisd/Dias01:::Jerry Ray Dias:::Further Developments in Determining the Number of Resonance Structures in Benzenoid Free Radicals: Analytical Expressions and Elementary Substructures.
journals/jcisd/Dias91:::Jerry Ray Dias:::Benzenoid series having a constant number of isomers. 3. Total resonant sextet benzenoids and their topological characteristics.
journals/jcisd/ChenR92a:::Lingran Chen::Wolfgang Robien:::MCSS: a new algorithm for perception of maximal common substructures and its application to NMR spectral studies. 2. Applications.
journals/jcisd/EngelsTVTV00:::Michael F. M. Engels::Theo Thielemans::Danny Verbinnen::Jan P. Tollenaere::Rudi Verbeeck:::CerBeruS: A System Supporting the Sequential Screening Process.
journals/jcisd/ChengE83:::H. N. Cheng::S. J. Ellingsen:::Carbon-13 nuclear magnetic resonance spectral interpretation by a computerized substituent chemical shift method.
journals/jcisd/BarczaKWK85:::Sandor Barcza::Lawrence A. Kelly::Siegfried S. Wahrman::Richard E. Kirschenbaum:::Structured biological data in the molecular access system.
journals/jcisd/DownsGHL89c:::Geoffrey M. Downs::Valerie J. Gillet::John D. Holliday::Michael F. Lynch:::Computer storage and retrieval of generic chemical structures in patents. 10. Assignment and logical bubble-up of ring screens for structurally explicit generics.
journals/jcisd/PoroikovFIGLBSN03:::Vladimir Poroikov::Dmitrii Filimonov::Wolf-Dietrich Ihlenfeldt::Tatyana Gloriozova::Alexey Lagunin::Yulia V. Borodina::Alla Stepanchikova::Marc C. Nicklaus:::PASS Biological Activity Spectrum Predictions in the Enhanced Open NCI Database Browser.
journals/jcisd/Okada93:::Kenji Okada:::Application of automated structure analysis to some organic compounds using PCs. 1. Automated Patterson techniques.
journals/jcisd/McDowellC84:::W. J. McDowell::Barbara B. Corey:::A new approach to information retrieval problems in separations science.
journals/jcisd/Elk97a:::Seymour B. Elk:::Uniparametricity-Why a Canonical Ordering (and a Consistent Nomenclature) for Organic Compounds Continues To Evade Us.
journals/jcisd/Parker97:::Kimberly J. Parker:::Internet Tools of the Profession: A Guide for Information Professionals. Edited Hope N. Tillman. 2nd ed. Special Libraries Association: Washington, DC, 1997, 249 pp. ISBN 0-87111-467-4.
journals/jcisd/ParksH91:::Camden A. Parks::James B. Hendrickson:::Enumeration of monocyclic and bicyclic carbon skeletons.
journals/jcisd/ArmstrongH89:::Joseph L. Armstrong::D. Brynn Hibbert:::Representation and matching of chemical structures by a Prolog program.
journals/jcisd/RuizSG93:::Irene Luque Ruiz::Jrene L. Cruz Soto::Miguel Ángel Gómez-Nieto:::Inorganic chemical knowledge representation using dynamic data structures.
journals/jcisd/SwainBS79:::C. Gardner Swain::Henry E. Bryndza::Marguerite S. Swain:::Hazards in Factor Analysis.
journals/jcisd/DiudeaTG94:::Mircea V. Diudea::Mihai Topan::Ante Graovac:::Molecular Topology. 17. Layer Matrixes of Walk Degrees.
journals/jcisd/Johnson83:::Charles S. Johnson:::Computer algebra in chemistry.
journals/jcisd/TerrantG77:::Seldon W. Terrant::Lorrin Garson:::Evaluation of a Dual Journal Concept.
journals/jcisd/RandiBB01:::Milan Randic::Alexandru T. Balaban::Subhash C. Basak:::On Structural Interpretation of Several Distance Related Topological Indices.
journals/jcisd/Kaziro99:::R. W. Kaziro:::Mathematica-Assisted Learning in Physical Chemistry.
journals/jcisd/Randic86a:::Milan Randic:::Compact molecular codes.
journals/jcisd/Balaban00a:::Alexandru T. Balaban:::Process Design Principles: Synthesis, Analysis, and Evaluation By Warren D. Seider, J. D. Seader, and Daniel R. Lewin. Wiley: New York, 1999, 824 pp, ISBN 0-471-24312-4.
journals/jcisd/DezaFRR00:::Michel Deza::Patrick W. Fowler::A. Rassat::K. M. Rogers:::Fullerenes as Tilings of Surfaces.
journals/jcisd/Cohen-AdadLPS95:::R. Cohen-Adad::J. W. Lorimer::S. L. Phillips::M. Salomon:::A Consistent Approach to Tabulation of Evaluated Solubility Data: Application to the Binary Systems RbCl-H2O and UO2(NO3)2-H2O.
journals/jcisd/Hodes89:::Louis Hodes:::Clustering a large number of compounds. 1. Establishing the method on an initial sample.
journals/jcisd/Carhart78:::Raymond E. Carhart:::Erroneous Claims Concerning the Perception of Topological Symmetry.
journals/jcisd/LawsonJ90:::Richard G. Lawson::Peter C. Jurs:::New index for clustering tendency and its application to chemical problems.
journals/jcisd/Elk94:::Seymour B. Elk:::Orismology (The Science of Defining Words) and the Geometrical Foundations of Chemistry. 2. Inherent Topology.
journals/jcisd/Fox84:::Robert B. Fox:::Nomenclature of macrocyclic compounds by sequential citation.
journals/jcisd/HallMK91:::Lowell H. Hall::Brian Mohney::Lemont B. Kier:::The electrotopological state: structure information at the atomic level for molecular graphs.
journals/jcisd/Bellman77:::Sander W. Bellman:::Symposium on Information Handling and Processing by the Food and Drug Administration Introductory Remarks.
journals/jcisd/HoL93:::C. Y. Ho::H. H. Li:::Numerical databases on materials property data at CINDAS/Purdue University.
journals/jcisd/BultinckLCT03:::Patrick Bultinck::Wilfried Langenaeker::Ramon Carbó-Dorca::Jan P. Tollenaere:::Fast Calculation of Quantum Chemical Molecular Descriptors from the Electronegativity Equalization Method.
journals/jcisd/Liu01:::Yi-Ping Liu:::Applications of Effective Core Potentials and Density Functional Theory to the Spin States of Iron Porphyrin.
journals/jcisd/WangC98:::X. Z. Wang::B. H. Chen:::Clustering of Infrared Spectra of Lubricating Base Oils Using Adaptive Resonance Theory.
journals/jcisd/Ren99:::Biye Ren:::A New Topological Index for QSPR of Alkanes.
journals/jcisd/XuDYLG90:::Zhihong Xu::Qian Dong::Xinjiang Yan::Xiaoxia Li::Li Guo:::The knowledge-based organic physical property data system (KB-OPDS).
journals/jcisd/BarkenbusZD91:::Belgin D. Barkenbus::Beverly C. Zygmunt::Jerome E. Dobson:::HMIMS: Hazardous Materials Incident Management System for Air Force fire departments.
journals/jcisd/CooperL79:::David Cooper::Michael F. Lynch:::Compression of Wiswesser Line Notations Using Variety Generation.
journals/jcisd/CyvinBC89:::Sven J. Cyvin::Jon Brunvoll::Bjørg N. Cyvin:::Distribution of K, the number of Kekule structures, in benzenoid hydrocarbons: normal benzenoids with K up to 110.
journals/jcisd/Stefaniak81:::Barbara Stefaniak:::Need for primary periodicals as determined by SDI.
journals/jcisd/ZalewskiJ94:::Romuald I. Zalewski::Jan Jasiczak:::Structure-property relationship in sweeteners.
journals/jcisd/Prewitt75:::Barbara G. Prewitt:::Searching the Chemical Abstracts Condensates Data Base via Two On-Line Systems.
journals/jcisd/Lin78a:::Chi-Hsiung Lin:::Chemical Inference Based on SEFLIN. I. Basic Cognizance of Molecular Shape, Fragments, Atomic Environment of Organic Compounds.
journals/jcisd/LukovitsL98:::István Lukovits::Wolfgang Linert:::Polarity-Numbers of Cycle-Containing Structures.
journals/jcisd/Love88:::Richard Love:::SciMate Software System. Version 2.1.
journals/jcisd/Luke94:::Brian T. Luke:::Evolutionary Programming Applied to the Development of Quantitative Structure-Activity Relationships and Quantitative Structure-Property Relationships.
journals/jcisd/MeyersS86:::S. Mark Meyers::Susan M. Schiller:::TERRE-TOX: a data base for effects of anthropogenic substances on terrestrial animals.
journals/jcisd/SoskicPT96:::Milan Soskic::Dejan Plavsic::Nenad Trinajstic:::2-Difluoromethylthio-4, 6-bis(monoalkylamino)-1, 3, 5-triazines as Inhibitors of Hill Reaction: A QSAR Study with Orthogonalized Descriptors.
journals/jcisd/Marmor80:::Alfred C. Marmor:::The Approach of the United States Patent and Trademark Office to Finding Prior Art.
journals/jcisd/SchallerMP96:::Renate Bürgin Schaller::Morton E. Munk::Ernö Pretsch:::Spectra Estimation for Computer-Aided Structure Determination.
journals/jcisd/Raman00b:::Venkat K. Raman:::Handbook of Computational Quantum Chemistry By David B. Cook. Oxford University Press: New York, 1998, 743 pp, ISBN 0-19-850114-5.
journals/jcisd/JanezicO93:::Dusanka Janezic::Bojan Orel:::Implicit Runge-Kutta method for molecular dynamics integration.
journals/jcisd/HamrickKB92:::Karen J. Hamrick::Heinz P. Kollig::Bruce A. Bartell:::Computerized extrapolation of hydrolysis rate data.
journals/jcisd/CookeS01:::Frank Cooke::Helen Schofield:::A Framework for the Evaluation of Chemical Structure Databases.
journals/jcisd/Randic75:::Milan Randic:::On Unique Numbering of Atoms and Unique Codes for Molecular Graphs.
journals/jcisd/Randic91:::Milan Randic:::Resolution of ambiguities in structure-property studies by use of orthogonal descriptors.
journals/jcisd/Ivanciuc96:::Ovidiu Ivanciuc:::HyperChem Release 4.5 for Windows.
journals/jcisd/Marshall83:::John C. Marshall:::Micro computer software. 1. After FORTRAN.
journals/jcisd/Marshall86:::John C. Marshall:::Microcomputer software. II. Scientific and technical word processing on a personal computer: has the time come?
journals/jcisd/BabicBK95:::Darko Babic::Alexandru T. Balaban::Douglas J. Klein:::Nomenclature and Coding of Fullerenes.
journals/jcisd/Jochum91:::Clemens Jochum:::Winword.
journals/jcisd/SchultzC99:::T. Wayne Schultz::Mark T. D. Cronin:::Response-Surface Analyses for Toxicity to Tetrahymena pyriformis: Reactive Carbonyl-Containing Aliphatic Chemicals.
journals/jcisd/KotaniH02:::Takayuki Kotani::Kunihiko Higashiura:::Rapid Evaluation of Molecular Shape Similarity Index Using Pairwise Calculation of the Nearest Atomic Distances.
journals/jcisd/Ayers81:::Jerry B. Ayers:::Journals and conference proceedings of chemical history, education, and documentation.
journals/jcisd/ViswanadhanGSW99:::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.
journals/jcisd/FreelandFOW79:::R. G. Freeland::S. A. Funk::L. J. O'Korn::G. A. Wilson:::The Chemical Abstracts Service Chemical Registry System. II. Augmented Connectivity Molecular Formula.
journals/jcisd/TonnelierFJKPP97:::Christian A. G. Tonnelier::J. Fox::Philip N. Judson::P. Krause::N. Pappas::M. Patel:::Representation of Chemical Structures in Knowledge-Based Systems: The StAR System.
journals/jcisd/YoshidaF97:::Hiroshi Yoshida::Kimito Funatsu:::Optimization of the Inner Relation Function of QPLS Using Genetic Algorithm.
journals/jcisd/HouZCX03:::Tingjun Hou::Lili Zhu::Lirong Chen::Xiaojie Xu:::Mapping the Binding Site of a Large Set of Quinazoline Type EGF-R Inhibitors Using Molecular Field Analyses and Molecular Docking Studies.
journals/jcisd/BarnardLW84:::John M. Barnard::Michael F. Lynch::Stephen M. Welford:::Computer storage and retrieval of generic chemical structures in patents. 6. An interpreter program for the generic structure description language GENSAL.
journals/jcisd/Rieder91:::Monica D. Rieder:::The IFI polymer indexing system: its past, present, and future.
journals/jcisd/Judson94a:::Philip N. Judson:::Rule induction for systems predicting biological activity. [Erratum to document cited in CA120: 76590].
journals/jcisd/Judson94b:::Phillip N. Judson:::Structural similarity searching using descriptors developed for structure-activity relationship studies. [Erratum to document cited in CA117: 233063].
journals/jcisd/Schoenfeld80:::R. Schoenfeld:::Has Nomenclature Gone to Pot?
journals/jcisd/Silk81:::John A. Silk:::Realistic vs. systematic nomenclature.
journals/jcisd/Goodman97:::Jonathan M. Goodman:::What Is the Longest Unbranched Alkane with a Linear Global Minimum Conformation?.
journals/jcisd/Rush76:::James E. Rush:::Status of Notation and Topological Systems and Potential Future Trends.
journals/jcisd/FugmannPW88:::Robert Fugmann::G. Ploss::Jakob Hermann Winter:::Supply of information on chemical reactions. An advanced, topology-based method.
journals/jcisd/Bradley99:::Chris L. Waller::Mary P. Bradley:::Development and Validation of a Novel Variable Selection Technique with Application to Multidimensional Quantitative Structure-Activity Relationship Studies.
journals/jcisd/Braun03:::Tibor Braun:::The Reliability of Total Citation Rankings.
journals/jcisd/BalakinTLOIS02:::Konstantin V. Balakin::Sergey E. Tkachenko::Stanley A. Lang::Ilya Okun::Andrey A. Ivashchenko::Nikolay P. Savchuk:::Property-Based Design of GPCR-Targeted Library.
journals/jcisd/Rogalski78:::Leonore Rogalski:::On-Line Searching of the American Petroleum Institute's Databases.
journals/jcisd/ChaoZ76:::Jing Chao::Bruno J. Zwolinski:::The International Metric System in American Petroleum Institute Research Project 44 and Thermodynamics Research Center Data Project Tables of Physical and Thermodynamic Data.
journals/jcisd/SchultzSS94:::Harry P. Schultz::Emily B. Schultz::Tor P. Schultz:::Topological Organic Chemistry. 8. Graph Theory and Topological Indexes of Heteronuclear Systems.
journals/jcisd/YaffeCEAG03:::Denise Yaffe::Yoram Cohen::Gabriela Espinosa::Alex Arenas::Francesc Giralt:::A Fuzzy ARTMAP-Based Quantitative Structure-Property Relationship (QSPR) for the Henry's Law Constant of Organic Compounds.
journals/jcisd/WongLSB03:::Hsi-Wu Wong::Xuegeng Li::Mark T. Swihart::Linda J. Broadbelt:::Encoding of Polycyclic Si-Containing Molecules for Determining Species Uniqueness in Automated Mechanism Generation.
journals/jcisd/MekenyanDNK99:::Ovanes G. Mekenyan::Dimitar Dimitrov::Nina Nikolova::Stoyan Karabunarliev:::Conformational Coverage by a Genetic Algorithm.
journals/jcisd/Warr98:::Wendy A. Warr:::Communication and Communities of Chemists.
journals/jcisd/ChoSH00:::Sung Jin Cho::C. Frank Shen::Mark A. Hermsmeier:::Binary Formal Inference-Based Recursive Modeling Using Multiple Atom and Physicochemical Property Class Pair and Torsion Descriptors as Decision Criteria.
journals/jcisd/ChoZT98:::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.
journals/jcisd/StadlerS02:::Bärbel M. R. Stadler::Peter F. Stadler:::Generalized Topological Spaces in Evolutionary Theory and Combinatorial Chemistry.
journals/jcisd/Weil81:::Ben H. Weil:::Technical-communication fundamentals in an era of technological change.
journals/jcisd/LipsettH82:::F. R. Lipsett::A. B. Haycock:::Preparation of personal bibliographies using a large computing facility.
journals/jcisd/KatritzkyLPJKVR02:::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.
journals/jcisd/Bruneau01:::Pierre Bruneau:::Search for Predictive Generic Model of Aqueous Solubility Using Bayesian Neural Nets.
journals/jcisd/MattioniJ02:::Brian E. Mattioni::Peter C. Jurs:::Development of Quantitative Structure-Activity Relationship and Classification Models for a Set of Carbonic Anhydrase Inhibitors.
journals/jcisd/KatritzkyTWSK99:::Alan R. Katritzky::Tarmo Tamm::Yilin Wang::Sulev Sild::Mati Karelson:::QSPR Treatment of Solvent Scales.
journals/jcisd/Pogliani01:::Lionello Pogliani:::How Far Are Molecular Connectivity Descriptors from IS Molecular Pseudoconnectivity Descriptors?
journals/jcisd/TosicMSBCC95:::Ratko Tosic::Dragan Masulovic::Ivan Stojmenovic::Jon Brunvoll::Bjørg N. Cyvin::Sven J. Cyvin:::Enumeration of Polyhex Hydrocarbons to h = 17.
journals/jcisd/GunasinghamW89:::Hari Gunasingham::Mun Leong Wong:::Graphics and natural language interface for a cybernetic analytical instrument.
journals/jcisd/Nardone79:::John Nardone:::Computerized Numeric Data for Polymers.
journals/jcisd/RobinsonLR00:::Daniel D. Robinson::Paul D. Lyne::W. Graham Richards:::Partial Molecular Alignment via Local Structure Analysis.
journals/jcisd/WillFR96:::Martin Will::Winfried Fachinger::Joachim R. Richert:::Fully Automated Structure Elucidation - A Spectroscopist's Dream Comes True.
journals/jcisd/XuXL92:::Lu Xu::Yonghui Xiao::Deqian Li:::An expert system for solvent extraction of rare earths.
journals/jcisd/Metanomski00:::Wladyslaw Val Metanomski:::Herman Skolnik Award and the Journal.
journals/jcisd/ZhuS96:::Qiwei Zhu::Martin J. Stillman:::Expert Systems and Analytical Chemistry: Recent Progress in the ACexpert Project.
journals/jcisd/DangM94:::Poonam Dang::A. K. Madan:::Structure-Activity Study on Anticonvulsant (Thio) Hydantoins Using Molecular Connectivity Indices.
journals/jcisd/MakhijaK01:::Mahindra T. Makhija::Vithal M. Kulkarni:::Eigen Value Analysis of HIV-1 Integrase Inhibitors.
journals/jcisd/Takahashi94:::Yoshimasa Takahashi:::Automatic extraction of ring substructures from a chemical structure.
journals/jcisd/ZefirovGT88:::Nikolai S. Zefirov::Ekaterina Gordeeva::Serge S. Tratch:::Problems of molecular design and the computer. 11. The FLAMINGOES program system for the nonempirical solution of structural problems of organic chemistry. The BASIC program oriented for the microcomputer.
journals/jcisd/XieTS00:::Dexuan Xie::Alexander Tropsha::Tamar Schlick:::An Efficient Projection Protocol for Chemical Databases: Singular Value Decomposition Combined with Truncated-Newton Minimization.
journals/jcisd/MitchellAS99:::John B. O. Mitchell::Alexander Alex::Michael Snarey:::SATIS: Atom Typing from Chemical Connectivity.
journals/jcisd/FisanickCFR93:::William Fisanick::Kevin P. Cross::J. Christopher Forman::Andrew III Rusinko:::Experimental system for similarity and 3D searching of CAS registry substances. 1. 3D substructure searching.
journals/jcisd/Karle94:::Jerome Karle:::Applications of Mathematics to Structural Chemistry.
journals/jcisd/HatrikZ96:::Stefan Hatrík::Pavol Zahradník:::Neural Network Approach to the Prediction of the Toxicity of Benzothiazolium Salts from Molecular Structure.
journals/jcisd/HolinejAS89:::Jurij Holinej::Howard Y. Ando::Julian W. Snow:::Resolving multiple overlapping calorimetric transitions by use of a microcomputer: studies on erythrocyte membranes.
journals/jcisd/DaytonFMPZ77:::D. L. Dayton::M. J. Fletcher::Charles W. Moulton::Joseph J. Pollock::Antonio Zamora:::Comparison of the Retrieval Effectiveness of CA Condensates (CACon) and CA Subject Index Alert (CASIA).
journals/jcisd/KarcherK96:::Walter Karcher::Stoyan Karabunarliev:::The Use of Computer Based Structure-Activity Relationships in the Risk Assessment of Industrial Chemicals.
journals/jcisd/Raman97:::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.
journals/jcisd/HendricksonNMZ93:::Marissa A. Hendrickson::Marc C. Nicklaus::George W. A. Milne::D. Zaharevitz:::CONCORD and CAMBRIDGE: comparison of computer generated chemical structures with x-ray crystallographic data.
journals/jcisd/GasteigerIFR92:::Johann Gasteiger::Wolf-Dietrich Ihlenfeldt::Ralf Fick::J. Royce Rose:::Similarity concepts for the planning of organic reactions and syntheses.
journals/jcisd/HeymSSV76:::David R. Heym::Herbert Siegel::Margarite C. Steensland::Hao V. Vo:::Computer Recognition and Segmentation of Chemically Significant Words for KWIC Indexing.
journals/jcisd/Gunasingham86:::Hari Gunasingham:::Heuristic approaches to the design of a cybernetic electroanalytical instrument.
journals/jcisd/SuleaOMC97:::Traian Sulea::Tudor Ionel Oprea::Sorel Muresan::Shek Ling Chan:::A Different Method for Steric Field Evaluation in CoMFA Improves Model Robustness.
journals/jcisd/GobbiL03:::Alberto Gobbi::Man-Ling Lee:::DISE: Directed Sphere Exclusion.
journals/jcisd/DethlefsenLGDHB91:::Winfried Dethlefsen::Michael F. Lynch::Valerie J. Gillet::Geoffrey M. Downs::John D. Holliday::John M. Barnard:::Computer storage and retrieval of generic chemical structures in patents. 11. Theoretical aspects of the use of structure languages in a retrieval system.
journals/jcisd/HendricksonHT87:::James B. Hendrickson::Ping Huang::A. Glenn Toczko:::Molecular complexity: a simplified formula adapted to individual atoms.
journals/jcisd/HandschuhWG98:::Sandra Handschuh::Markus Wagener::Johann Gasteiger:::Superposition of Three-Dimensional Chemical Structures Allowing for Conformational Flexibility by a Hybrid Method.
journals/jcisd/StantonJH91:::David T. Stanton::Peter C. Jurs::Martin G. Hicks:::Computer-assisted prediction of normal boiling points of furans, tetrahydrofurans, and thiophenes.
journals/jcisd/GutmanBSG95:::Ivan Gutman::Danail Bonchev::William A. Seitz::Ekaterina Gordeeva:::Complementing the proof of the limit of relative atomic moments.
journals/jcisd/IhlenfeldtTAS94:::Wolf-Dietrich Ihlenfeldt::Yoshimasa Takahashi::Hidetsugu Abe::Shin-ichi Sasaki:::Computation and management of chemical properties in CACTVS: An extensible networked approach toward modularity and compatibility.
journals/jcisd/SalimHW03:::Naomie Salim::John D. Holliday::Peter Willett:::Combination of Fingerprint-Based Similarity Coefficients Using Data Fusion.
journals/jcisd/JeffordGWLT00:::Charles W. Jefford::Martin Grigorov::Jacques Weber::Hans P. Lüthi::Jean M. J. Tronchet:::Correlating the Molecular Electrostatic Potentials of Some Organic Peroxides with Their Antimalarial Activities.
journals/jcisd/CundariD99:::Thomas R. Cundari::Jun Deng:::PM3(tm) Analysis of Transition-Metal Complexes.