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Journal of Chemical Information and Computer Sciences, Volume 36
Volume 36, Number 1, January 1996
- Jaroslav Kahovec:
Segment Nomenclature of Organic Compounds. 1-6 - Irene Luque Ruiz, Jrene L. Cruz Soto, Miguel Ángel Gómez-Nieto
:
Error Detection, Recovery, and Repair in the Translation of Inorganic Nomenclatures, 1. A Study of the Problem. 7-15 - Irene Luque Ruiz, Jrene L. Cruz Soto, Miguel Ángel Gómez-Nieto
Error Detection, Recovery, and Repair in the Translation of Inorganic Nomenclatures, 2. A Proposed Strategy. 16-24 - Jun Xu:
GMA: A Generic Match Algorithm for Structural Homomorphism, Isomorphism, and Maximal Common Substructure Match and Its Applications. 25-34 - Murali S. Shanker:
Using Neural Networks To Predict the Onset of Diabetes Mellitus. 35-41 - Sergey Vyazovkin, David Dollimore:
Linear and Nonlinear Procedures in Isoconversional Computations of the Activation Energy of Nonisothermal Reactions in Solids. 42-45 - Robert C. Schweitzer, Gary W. Small:
Performance Enhancement of Vector-Based Search Systems: Application to Carbon-13 Nuclear Magnetic Resonance Chemical Shift Prediction. 46-53 - Elena V. Konstantinova
The Discrimination Ability of Some Topological and Information Distance Indices for Graphs of Unbranched Hexagonal Systems. 54-57 - Brooke E. Mitchell, Peter C. Jurs:
Computer Assisted Simulation of 13C Nuclear Magnetic Spectra of Monosaccharides. 58-64 - István Lukovits:
Indicators for Atoms Included in Cycles. 65-68 - Christoph Klawun, Charles L. Wilkins
Optimization of Functional Group Prediction from Infrared Spectra Using Neural Networks. 69-81 - Chang-Yu Hu, Lu Xu:
On Highly Discriminating Molecular Topological Index. 82-90 - Jon Brunvoll, Bjørg N. Cyvin, Sven J. Cyvin:
Enumeration of Poly-5-catafusenes Representing a Class of Catacondensed Polycyclic Conjugated Hydrocarbons. 91-99 - Jon M. Sutter, Peter C. Jurs:
Prediction of Aqueous Solubility for a Diverse Set of Heteroatom-Containing Organic Compounds Using a Quantitative Structure-Property Relationship. 100-107 - Maurice Chastrette, Dominique Cretin, Chafei El Aïdi:
Structure-Odor Relationships: Using Neural Networks in the Estimation of Camphoraceous or Fruity Odors and Olfactory Thresholds of Aliphatic Alcohols. 108-113 - Vu Nguyen-Cong, Bernd M. Rode:
Quantum Pharmacological Analysis of Structure-Activity Relationships for Mefloquine Antimalarial Drugs Using Optimal Transformations. 114-117 - Simon K. Kearsley, Susan Sallamack, Eugene M. Fluder, Joseph D. Andose, Ralph T. Mosley, Robert P. Sheridan:
Chemical Similarity Using Physiochemical Property Descriptors. 118-127 - Robert P. Sheridan, Michael D. Miller, Dennis J. Underwood, Simon K. Kearsley:
Chemical Similarity Using Geometric Atom Pair Descriptors. 128-136 - David E. Clark, Michael A. Firth, Christopher W. Murray:
MOLMAKER: De Novo Generation of 3D Databases for Use in Drug Design. 137-145 - Milan Soskic
2-Difluoromethylthio-4, 6-bis(monoalkylamino)-1, 3, 5-triazines as Inhibitors of Hill Reaction: A QSAR Study with Orthogonalized Descriptors. 146-150 - William R. Smith:
HSC Chemistry for Windows, 2.0. 151-152 - Abby L. Parrill:
gNMR version 3 for Macintosh. 153-153 - Stephen R. Heller:
WebAuthor 1.0. 154-154 - Daniel Dewey, Ed Vitz:
A Jump Start Course in C++ Programming. By James W. Cooper and Richard B. Lam. Wiley-Interscience: New York, 1994, 278 pp, ISBN 0-471-03171-2. 155 - Gordon G. Cash:
Exploring QSAR. By Corwin Hansch, Albert Leo, and David Hoekman. American Chemical Society, Washington, DC, 1995, 2 Vols. 155-156
Volume 36, Number 2, March 1996
- Shin-ichi Sasaki:
Bill MilneEditor, JCICS. 157 - Shin-ichi Sasaki:
Reflections. 158 - David J. Wild, Peter Willett:
Similarity Searching in Files of Three-Dimensional Chemical Structures. Alignment of Molecular Electrostatic Potential Fields with a Genetic Algorithm. 159-167 - Deborah L. Clouser, Peter C. Jurs:
Simulation of the 13C Nuclear Magnetic Resonance Spectra of Ribonucleosides Using Multiple Linear Regression Analysis and Neural Networks. 168-172 - Hiroko Satoh
Further Development of a Reaction Generator in the SOPHIA System for Organic Reaction Prediction. Knowledge-Guided Addition of Suitable Atoms and/or Atomic Groups to Product Skeleton. 173-184 - Toshiro Kimura, Yoshikatsu Miyashita, Kimito Funatsu, Shin-ichi Sasaki:
Quantitative Structure-Activity Relationships of the Synthetic Substrates for Elastase Enzyme Using Nonlinear Partial Least Squares Regression. 185-189 - Kimito Funatsu, Shin-ichi Sasaki:
Recent Advances in the Automated Structure Elucidation System, CHEMICS. Utilization of Two-Dimensional NMR Spectral Information and Development of Peripheral Functions for Examination of Candidates. 190-204 - Stephen R. Heller:
Chemistry on the Internet-the Road to Everywhere and Nowhere. 205-213 - I. Ruisanchez, P. Potokar, Jure Zupan, V. Smolej:
Classification of Energy Dispersion X-ray Spectra of Mineralogical Samples by Artificial Neural Networks. 214-220 - Martin Will, Winfried Fachinger, Joachim R. Richert:
Fully Automated Structure Elucidation - A Spectroscopist's Dream Comes True. 221-227 - Daniel P. Dolata, David R. Spina, Matthew T. Stahl:
Conformational Searching and Modeling of Transition States. 228-230 - Morton E. Munk, Mark S. Madison, Ernest W. Robb:
The Neural Network as a Tool for Multispectral Interpretation. 231-238 - Renate Bürgin Schaller, Morton E. Munk, Ernö Pretsch
Spectra Estimation for Computer-Aided Structure Determination. 239-243 - Reinhard Neudert, Michael Penk:
Enhanced Structure Elucidation. 244-248 - Christoph Klawun, Charles L. Wilkins
Joint Neural Network Interpretation of Infrared and Mass Spectra. 249-257 - Carlos Adriel Del Carpio:
A Parallel Genetic Algorithm for Polypeptide Three Dimensional Structure Prediction. A Transputer Implementation. 258-269 - Shinsaku Fujita:
The Sphericity Concept for an Orbit of Bonds. Formulation of Chirogenic Sites in a Homospheric Orbit and of Bond-Differentiating Chiral Reactions with Applications to C60-Adducts. 270-285 - Yoshimi Isu, Umpei Nagashima, Tomoo Aoyama, Haruo Hosoya:
Development of Neural Network Simulator for Structure-Activity Correlation of Molecules (NECO). Prediction of Endo/Exo Substitution of Norbornane Derivatives and of Carcinogenic Activity of PAHs from 13C-NMR Shifts. 286-293 - Hideyuki Masui, Mototsugu Yoshida:
SPECTRA: A Spectral Information Management System Featuring a Novel Combined Search Function. 294-298 - Yukio Yoneda:
CHEMO Notation. A Line Notation for Organic Compounds Following IUPAC Nomenclature. 299-309 - Robert C. Schweitzer, Gary W. Small:
Enhanced Structural Encoding Algorithm for Database Retrievals of Carbon-13 Nuclear Magnetic Resonance Chemical Shifts. 310-322 - Kurt Varmuza, Wolfgang Werther:
Mass Spectral Classifiers for Supporting Systematic Structure Elucidation. 323-333 - Jan H. Schuur, Paul Selzer, Johann Gasteiger:
The Coding of the Three-Dimensional Structure of Molecules by Molecular Transforms and Its Application to Structure-Spectra Correlations and Studies of Biological Activity. 334-344
Volume 36, Number 3, May 1996
- Edward C. Kirby, Dennis H. Rouvray:
Sixth International Conference on Mathematical Chemistry. 345-346 - Krystyna T. Balinska, Henryk Galina, Louis V. Quintas, Jerzy Szymanski:
A Kinetic Approach to the Random f-Graph Process with Nonuniform Edge Probabilities. 347-350 - M. Lawrence Ellzey Jr.:
Symmetry-Adapted Bases of Matrix Spaces Applied to Quantum Chemistry. 351-355 - Jerry Ray Dias:
Molecular Orbital Functional Groups, 3. Subspectrality in the Eigenvalues of Linear Polyene Molecules and Related Aspects. 356-360 - Jerry Ray Dias:
Formula Periodic Tables-Their Construction and Related Symmetries. 361-366 - Shu-Kun Lin:
Correlation of Entropy with Similarity and Symmetry. 367-376 - Laurence M. Nxumalo, M. Andrzejak, T. A. Ford:
The Vibrational Spectra of the Boron Halides and Their Molecular Complexes, 3. Ab Initio Predictions of the Structures, Energetics, and Mulliken Atomic Charges of the Complexes of Boron Trifluoride with Some Linear Nitrogen Donors. 377-384 - Seymour B. Elk:
Orismology (the Science of Defining Words) and the Geometrical Foundations of Chemistry, 4. Polycyclic Compounds. 385-392 - Alexander I. Korobov:
The Concept of the Individual Chemical for Reacting Berthollide Compounds: The Loss of Certainty. 393-395 - 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. 396-398 - Ray A. Hefferlin, A. V. Sepman, George V. Zhuvikin
Molecular Multiplets of Alkaline Atoms. 399-401 - Evgenii A. Smolenskii, Peter P. Aristov, Sergey Ya. Itshenko, Sergey A. Shpilkin, Sergey N. Maximoff
Role of Wave Functions' Nodal Surfaces in Interpretation of the Pauli Principle. 402-408 - Sergey A. Shpilkin, Evgenii A. Smolenskii, Nikolai S. Zefirov:
Topological Structure of the Configuration Space and the Separation of Spin and Spatial Variables for N-Electron Systems. 409-412 - Thomas Wieland, Adalbert Kerber, Reinhard Laue:
Principles of the Generation of Constitutional and Configurational Isomers. 413-419 - H.-Y. Zhu, Douglas J. Klein, István Lukovits:
Extensions of the Wiener Number. 420-428 - Milan Randic, Marko Razinger:
Molecular Shapes and Chirality. 429-441 - Douglas Lloyd:
What Is Aromaticity? 442-447 - Serge S. Tratch, Nikolai S. Zefirov:
Algebraic Chirality Criteria and Their Application to Chirality Classification in Rigid Molecular Systems. 448-464 - Horia F. Pop, Costel Sârbu
A Fuzzy Classification of the Chemical Elements. 465-482 - Irene Luque Ruiz, Jrene L. Cruz Soto, Miguel Ángel Gómez-Nieto
Error Detection, Recovery, and Repair in the Translation of Inorganic Nomenclatures, 3. An Error Handler. 483-490 - John Figueras:
Computer Coding of Configuration. 491-496 - Qiwei Zhu, Martin J. Stillman:
Expert Systems and Analytical Chemistry: Recent Progress in the ACexpert Project. 497-509 - John L. Schultz, Edward S. Wilks:
Orientation and Nomenclature of Multiple Radicals in Comb, Star, and Other Polymers with Multichain End Groups. 510-515 - Vladimir Kvasnicka, Jiri Pospichal
Simulated Annealing Construction of Molecular Graphs with Required Properties. 516-526 - Vladimir R. Rosenfeld, Ivan Gutman
A New Recursion Relation for the Characteristic Polynomial of a Molecular Graph. 527-530 - Jun Liu, Yuansheng Jiang:
Embedding in Benzenoid Hydrocarbons. 531-534 - Mircea V. Diudea:
Walk Numbers eWM: Wiener-Type Numbers of Higher Rank. 535-540 - Ivan Gutman
Topological Indices Based on the Line Graph of the Molecular Graph. 541-543 - James H. Hamburg, David E. Booth, G. Jay Weinroth:
A Neural Network Approach to the Detection of Nuclear Material Losses. 544-553 - Robert Ponec:
Similarity Approach to Chemical Reactivity. Overlap Determinant Method in the Chemistry of Complex Reactions with Coarctate Transition States. 554-558 - Tetsuo Morikawa:
Bond Ordering Relation. Incompatibility between Bonds, Essential Single/Double Bonds, and the Nonexistence of Kekulé Structures in Molecular Subgraphs. 559-562 - Doug Barnum, Jonathan Greene, Andrew Smellie, Peter Sprague:
Identification of Common Functional Configurations Among Molecules. 563-571 - Robert D. Brown, Yvonne C. Martin:
Use of Structure-Activity Data To Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection. 572-584 - Kuo-Bin Li, Bryan C. Sanctuary:
Automated Extracting of Amino Acid Spin Systems in Proteins Using 3D HCCH-COSY/TOCSY Spectroscopy and Constrained Partitioning Algorithm (CPA). 585-593 - Raymond S. Ochs, Amer Qureschi, Adam Sycz, James Vorbach:
A Computerized Metabolic Map, 2. Relational Structure, Extended Modeling, and a Graphical Interface. 594-601 - Paul G. Mezey, Zhigniew Zimpel, Peter Warburton, P. Duane Walker, Donald G. Irvine, D. George Dixon, Bruce M. Greenberg:
A High-Resolution Shape-Fragment MEDLA Database for Toxicological Shape Analysis of PAHs. 602-611 - Ovidiu Ivanciuc:
HyperChem Release 4.5 for Windows. 612-614 - Peggy Vogue:
Syracuse Research Corporation's Environmental Fate Data Bases. 615 - Charles L. Citroen:
EndNote Plus and EndLink 2.0: Database Manager, Bibliography Maker, and Importer of Search Results, New Versions. 616-618 - Jiri Pospichal
Fuzzy Sets and Fuzzy Logic: Theory and Applications. By George J. Klir and Bo Yuan. Prentice Hall: Upper Saddle River, NJ, 1995, 574 pp, ISBN 0-13-101171-5. 619 - Bruce Slutsky:
Handbook of Plastic and Rubber Additives: An International Guide to More Than 13, 000 Products by Trade Name, Chemical, Function and Manufacturer. Compiled by Michael Ash and Irene Ash. Gower: Aldershot, Hampshire, England, 1995, 1340 pp, ISBN 0-566-07594-6. 619 - D. Eric Walters:
Modern Conformational Analysis. Elucidating Novel Exciting Molecular Structures. Helena Dodziuk. VCH: New York, 1995, 264 pp, ISBN 1-56081-689-9. 619 - K.-B. Rhyu, H. C. Patel, Anton J. Hopfinger:
A 3D-QSAR Study of Anticoccidial Triazines Using Molecular Shape Analysis [J. Chem. Inf. Comput. Sci 35, 771-778 (1995)]. 620 - Xiaofeng Guo, Fuji Zhang, Jon Brunvoll, Bjørg N. Cyvin, Sven J. Cyvin:
Concealed Non-Kekuléan Benzenoids [J. Chem. Inf. Comput. Sci 35, 226-232 (1995)]. 620
Volume 36, Number 4, July 1996
- Philip N. Judson, John Fox, Paul J. Krause:
Using New Reasoning Technology in Chemical Information Systems. 621-624 - Yehudit Judy Dori, Mira Hameiri:
"The Mole Environment"-Development and Implementation of Studyware. 625-628 - Nitza Barnea, Yehudit Judy Dori:
Computerized Molecular Modeling as a Tool To Improve Chemistry Teaching. 629-636 - Ahmad Eghbaldar, Thomas P. Forrest, Daniel Cabrol-Bass, Aimé Cambon, Jean-Marie Guigonis:
Identification of Structural Features from Mass Spectrometry Using a Neural Network Approach: Application to Trimethylsilyl Derivatives Used for Medical Diagnosis. 637-643 - Ovidiu Ivanciuc, Jean-Pierre Rabine, Daniel Cabrol-Bass, Annick Panaye, Jean-Pierre Doucet:
13C NMR Chemical Shift Prediction of sp2 Carbon Atoms in Acyclic Alkenes Using Neural Networks. 644-653 - Bo Tao Fan, Alain Barbu, Annick Panaye, Jean-Pierre Doucet:
Detection of Constitutionally Equivalent Sites from a Connection Table. 654-659 - Alexis S. Ivanov, Andrey B. Rumjantsev, Vladlen S. Skvortsov
Education Program for Macromolecules Structure Examination. 660-663 - A. E. Medvedev, Alexis S. Ivanov, A. V. Veselovsky, Vladlen S. Skvortsov
QSAR Analysis of Indole Analogues as Monoamine Oxidase Inhibitors. 664-671 - Walter Karcher, Stoyan Karabunarliev:
The Use of Computer Based Structure-Activity Relationships in the Risk Assessment of Industrial Chemicals. 672-677 - Christopher Le Bret:
Rebuilding Connectivity Matrices from Two-Atom Fragments Using the Genetic Algorithm. 678-683 - Frédéric Bouyer, Gérard Picard, Jean-Jacques Legendre:
Computational Chemistry: A Way To Reach Spectroscopic and Thermodynamic Data for Exotic Compounds. 684-693 - Jaroslaw Polanski
Neural Nets for the Simulation of Molecular Recognition within MS-Windows Environment. 694-705 - V. Viossat, A. Dereigne:
Spreadsheet and Computing Language for a Chemical Application. 706-710 - Claus-Wilhelm von der Lieth, Klaus Stumpf-Nothof, Ursula Prior:
A Bond Flexibility Index Derived from the Constitution of Molecules. 711-716 - Valéry Larue
Conformational Study in Water by NMR and Molecular Modeling of Cyclic Glutamic Acid Analogues as Probes of Vitamin K Dependent Carboxylase. 717-725 - George W. A. Milne, Shaomeng Wang
Molecular Modeling in the Discovery of Drug Leads. 726-730 - Jean-Loup Faulon:
Stochastic Generator of Chemical Structure, 2. Using Simulated Annealing To Search the Space of Constitutional Isomers. 731-740 - Igor I. Strokov, Konstantin S. Lebedev:
A New Modular Architecture for Chemical Structure Elucidation Systems. 741-745 - David A. Fletcher, Robert F. McMeeking, Donald Parkin:
The United Kingdom Chemical Database Service. 746-749 - David J. Cummins, C. Webster Andrews, James A. Bentley, Michael Cory:
Molecular Diversity in Chemical Databases: Comparison of Medicinal Chemistry Knowledge Bases and Databases of Commercially Available Compounds. 750-763 - Gary Wiggins:
Caught in a CrossFire: Academic Libraries and Beilstein. 764-769 - Geert J. Postma, Bas van Bakel, Gerrit Kateman:
Automatic Extraction of Analytical Chemical Information. System Description, Inventory of Tasks and Problems, and Preliminary Results. 770-785 - John L. Schultz, Edward S. Wilks:
A Nomenclature and Structural Representation System for Ladder and Spiro Polymers. 786-793 - Igor V. Tetko
Neural Network Studies, 2. Variable Selection. 794-803 - Hedi Nefati, Jean-Michel Cense, Jean-Jacques Legendre:
Prediction of the Impact Sensitivity by Neural Networks. 804-810 - Thierry Laidboeur, Daniel Cabrol-Bass, Ovidiu Ivanciuc:
Determination of Topological Equivalence Classes of Atoms and Bonds in C20-C60 Fullerenes Using a New Prolog Coding Program. 811-821 - Milan Kunz:
Inverting Laplace-Kirchhoff Matrices from Their Roots. 822-824 - Bor Plestenjak, Tomaz Pisanski, Ante Graovac:
Generating Fullerenes at Random. 825-828 - Milan Soskic, Dejan Plavsic, Nenad Trinajstic:
Link between Orthogonal and Standard Multiple Linear Regression Models. 829-832 - Mircea V. Diudea:
Wiener and Hyper-Wiener Numbers in a Single Matrix. 833-836 - Ernesto Estrada, Alain Ramírez:
Edge Adjacency Relationships and Molecular Topographic Descriptors. Definition and QSAR Applications. 837-843 - Ernesto Estrada:
Spectral Moments of the Edge Adjacency Matrix in Molecular Graphs, 1. Definition and Applications to the Prediction of Physical Properties of Alkanes. 844-849 - Ernesto Estrada, Ivan Gutman
A Topological Index Based on Distances of Edges of Molecular Graphs. 850-853 - Chin-yah Yeh:
Isomer Enumeration of Alkenes and Aliphatic Cyclopropane Derivatives. 854-856 - Thomas G. Metzger, M. Germana Paterlini, Philip S. Portoghese, David M. Ferguson
An Analysis of the Conserved Residues between Halobacterial Retinal Proteins and G-Protein Coupled Receptors: Implications for GPCR Modeling. 857-861 - Norah E. Shemetulskis, David Weininger, C. John Blankley, J. J. Yang, Christine Humblet:
Stigmata: An Algorithm To Determine Structural Commonalities in Diverse Datasets. 862-871 - Isabel Rozas
Molecular Lipophilic Potential on van der Waals Surfaces as a Tool in the Study of 4-Alkylpyrazoles. 872-878 - Alan R. Katritzky, Peter Rachwal, Kam Wah Law, Mati Karelson, Victor S. Lobanov:
Prediction of Polymer Glass Transition Temperatures Using a General Quantitative Structure-Property Relationship Treatment. 879-884 - Giuseppe Balacco:
A Desktop Calculator for the Karplus Equation. 885-887 - Marina S. Molchanova, Vladimir V. Shcherbukhin, Nikolai S. Zefirov:
Computer Generation of Molecular Structures by the SMOG Program. 888-899 - David A. Thorner, David J. Wild, Peter Willett, P. Matthew Wright:
Similarity Searching in Files of Three-Dimensional Chemical Structures: Flexible Field-Based Searching of Molecular Electrostatic Potentials. 900-908 - Cheng Cheng, Gerald M. Maggiora, Michael S. Lajiness, Mark A. Johnson:
Four Association Coefficients for Relating Molecular Similarity Measures. 909-915 - Ovidiu Ivanciuc:
HyperNMR for Windows. 916-918 - Ovidiu Ivanciuc:
ChemPlus for Windows. 919-921 - Bruce Slutsky:
Bioinformatics: From Nucleic Acids and Proteins to Cell Metabolism. Edited by Dietmar Schomburg, Uta Lessel. GBF Monographs; Volume 18, VCH: Weinheim, Germany, 195 pp, ISBN 3-527-30072-4. 922 - Bruce Slutsky:
The Internet: A Guide for Chemists. Edited by Stephen M. Bachrach. American Chemical Society: Washington, DC, 1996, 344 pp, 0-8412-3223-7. 922 - D. Eric Walters:
The Dynamic Environment. By Leonard J. Soltzberg, University Science Books: Sausalito, CA, 1996, 209 pp, ISBN 0-935702-38-5, Includes: Consider a Spherical Cow. A Course in Environmental Problem Solving. By John Harte. University Science Books: Sausalito, CA, 1988, 283 pp, ISBN 0-935702-58-X. 922
Volume 36, Number 5, September 1996
- Reiner Luckenbach:
Past Perfect, Present Perfect, Future Perfect-Quality Assessment and Quality Control Mechanisms at Beilstein. 923-929 - Michael F. Lynch, John D. Holliday:
The Sheffield Generic Structures Project-a Retrospective Review. 930-936 - Wolfgang T. Donner:
Economic Aspects of Chemical Information. 937-941 - Engelbert Zass:
From Handbooks to Databases on the Net: New Solutions and Old Problems in Information Retrieval for Chemists. 942-948 - Christian J. A. Heidorn, Bjørn G. Hansen, Ole Nørager:
IUCLID: A Database on Chemical Substances Information as a Tool for the EU-Risk-Assessment Program. 949-954 - John L. Schultz, Edward S. Wilks:
Nomenclature and Structural Representation for Linear, Single-Strand Polymers Aftertreated to Hyperconnected Networks. 955-966 - John L. Schultz, Edward S. Wilks:
Symmetrical "I"-Shaped Hyperbranched Structural-Repeating-Unit (SRU) Polymers: Converting Unregistrable SRUs to SRUs Registrable by Chemical Abstracts Service's Registry System. 967-972 - Andrew V. Zeigarnik, Oleg N. Temkin, Danail Bonchev:
Application of Graph Theory to Chemical Kinetics, 3. Topological Specificity of Multiroute Reaction Mechanisms. 973-981 - Ivan Gutman
The Quasi-Wiener and the Kirchhoff Indices Coincide. 982-985 - John Figueras:
Ring Perception Using Breadth-First Search. 986-991 - Stefan Hatrík, Pavol Zahradník:
Neural Network Approach to the Prediction of the Toxicity of Benzothiazolium Salts from Molecular Structure. 992-995 - Harry P. Schultz, Emily B. Schultz, Tor P. Schultz:
Topological Organic Chemistry. 10. Graph Theory and Topological Indices of Conformational Isomers. 996-1000 - Sandi Klavzar
A Comparison of the Schultz Molecular Topological Index with the Wiener Index. 1001-1003 - Lowell H. Hall, C. T. Story:
Boiling Point and Critical Temperature of a Heterogeneous Data Set: QSAR with Atom Type Electrotopological State Indices Using Artificial Neural Networks. 1004-1014 - W. Patrick Walters, Samuel H. Yalkowsky:
ESCHER-A Computer Program for the Determination of External Rotational Symmetry Numbers from Molecular Topology. 1015-1017 - Ulrike Holzgrabe, Anton J. Hopfinger:
Conformational Analysis, Molecular Shape Comparison, and Pharmacophore Identification of Different Allosteric Modulators of Muscarinic Receptors. 1018-1024 - Kiyoshi Hasegawa, Toshiro Kimura, Yoshikatsu Miyashita, Kimito Funatsu:
Nonlinear Partial Least Squares Modeling of Phenyl Alkylamines with the Monoamine Oxidase Inhibitory Activities. 1025-1029 - Johann Gasteiger, Jens Sadowski, Jan H. Schuur, Paul Selzer, Larissa Steinhauer, Valentin Steinhauer:
Chemical Information in 3D Space. 1030-1037 - Michel Petitjean
Three-Dimensional Pattern Recognition from Molecular Distance Minimization. 1038-1049 - Michel Petitjean:
Symmetry Through the Eyes of a Chemist, 2nd ed. By István Hargittai and Magdolna Hargittai. Plenum Press: New York, 1995, 469 + xii pp, ISBN 0-306-44851-3. 1050 - Venkat K. Raman:
The Art of Abstracting, 2nd ed. By Edward T. Cremmins. Information Resources Press: 1110 North Glebe Road, Suite 550, Arlington, VA 22201, xvii + 230 pp, 1996, ISBN 0-87815-066-8. 1050 - Venkat K. Raman:
Reviews in Computational Chemistry. Edited by Kenny B. Lipkowitz and Donald B. Boyd. VCH Publishers, Volume 6, 1995, xix + 480 pp, ISBN 1-56081-667-8. 1050 - D. Eric Walters:
C Programming - A Modern Approach. By K. N. King. W. W. Norton & Company: New York, 1996, 661 pp, ISBN 0-393-96945-2. 1050
Volume 36, Number 6, November 1996
- Oswaldo Araujo, Daniel A. Morales:
A Theorem about the Algebraic Structure underlying Orthogonal Graph Invariants. 1051-1053 - Subhash C. Basak, Brian D. Gute, Gregory D. Grunwald:
A Comparative Study of Topological and Geometrical Parameters in Estimating Normal Boiling Point and Octanol/Water Partition Coefficient. 1054-1060 - James Devillers:
Designing Molecules with Specific Properties from Intercommunicating Hybrid Systems. 1061-1066 - H.-Y. Zhu, Douglas J. Klein:
Graph-Geometric Invariants for Molecular Structures. 1067-1075 - Paul G. Mezey:
Theorems on Molecular Shape-Similarity Descriptors: External T-Plasters and Interior T-Aggregates. 1076-1081 - Lionello Pogliani:
Modeling Purines and Pyrimidines with the Linear Combination of Connectivity Indices-Molecular Connectivity "LCCI-MC" Method. 1082-1091 - Milan Randic:
Orthosimilarity. 1092-1097 - Costel Sârbu
A Fuzzy Cross-Classification of the Chemical Elements, Based on Their Physical, Chemical, and Structural Features. 1098-1108 - John L. Schultz, Edward S. Wilks:
A Nomenclature and Structural Representation System for Asymmetrical "I"-Shaped Hyperbranched Polymers. 1109-1117 - Dejan Plavsic, Milan Soskic
On the Relation between the Path Numbers 1Z, 2Z and the Hosoya Z Index. 1118-1122 - Dejan Plavsic, Milan Soskic
On the Relation between the P'/P Index and the Wiener Number. 1123-1126 - Vijay K. Gombar, Kurt Enslein:
Assessment of n-Octanol/Water Partition Coefficient: When Is the Assessment Reliable? 1127-1134 - Tadeusz Marek Krygowski, Michal Cyranski, Arkadiusz Ciesielski
Separation of the Energetic and Geometric Contributions to Aromaticity, 2. Analysis of the Aromatic Character of Benzene Rings in Their Various Topological Environments in the Benzenoid Hydrocarbons. Crystal and Molecular Structure of Coronene. 1135-1141 - Michal Cyranski, Tadeusz Marek Krygowski:
Separation of the Energetic and Geometric Contributions to Aromaticity, 3. Analysis of the Aromatic Character of Benzene Rings in Their Various Topological and Chemical Environments in the Substituted Benzene Derivatives. 1142-1145 - Thierry Hanser, Philippe Jauffret, Gérard Kaufmann:
A New Algorithm for Exhaustive Ring Perception in a Molecular Graph. 1146-1152 - Ola Engkvist
On the Relation between Retention Indexes and the Interaction between the Solute and the Column in Gas-Liquid Chromatography. 1153-1161 - Alan R. Katritzky, Lan Mu, Mati Karelson:
A QSPR Study of the Solubility of Gases and Vapors in Water. 1162-1168 - Victor Chepoi:
On Distances in Benzenoid Systems. 1169-1172 - Helge Kränz, Volkmar Vill, Bernd Meyer:
Prediction of Material Properties from Chemical Structures. The Clearing Temperature of Nematic Liquid Crystals Derived from Their Chemical Structures by Artificial Neural Networks. 1173-1177 - Dai-Wei Liao, Zun-Nan Huang, Yin-Zhong Lin, Hui-Lin Wan, Hong-Bin Zhang, Khi-Rui Tsai:
Computer-Aided Molecular Design of Catalysts Based on Mechanism and Structure. 1178-1182 - Milan Randic, Paul G. Mezey:
Palindromic Perimeter Codes and Chirality Properties of Polyhexes. 1183-1186 - Zhaowen Luo, Renxiao Wang
RASSE: A New Method for Structure-Based Drug Design. 1187-1194 - Thompson N. Doman, John M. Cibulskis, Michael J. Cibulskis, Patrick Dale McCray, Dale P. Spangler:
Algorithm5: A Technique for Fuzzy Similarity Clustering of Chemical Inventories. 1195-1204 - Henri Bauknecht, Andreas Zell, Harald Bayer, Paul Levi, Markus Wagener, Jens Sadowski, Johann Gasteiger:
Locating Biologically Active Compounds in Medium-Sized Heterogeneous Datasets by Topological Autocorrelation Vectors: Dopamine and Benzodiazepine Agonists. 1205-1213 - Stephen D. Pickett, Jonathan S. Mason, Iain M. McLay:
Diversity Profiling and Design Using 3D Pharmacophores: Pharmacophore-Derived Queries (PDQ). 1214-1223 - Guillermo Moyna
A Simple Algorithm for Superimposing Sets of NMR Derived Structures: Its Application to the Conformational Study of Cephalomannine in Lipophobic and Lipophilic Solution. 1224-1227 - David R. Lide:
SteamTab: Thermodynamic and Transport Properties of Steam. 1228 - Stephen R. Heller:
Symantec Norton Antivirus 2.0 for Windows 95. 1229 - Jayashri Nagaraja:
Preparing Scientific Illustrations: A Guide to Better Posters, Presentations, and Publications, 2nd ed. By Mary Helen Briscoe, Springer: New York, 1996, 204 pp, ISBN 0-387-94581-4. 1230 - Veronica Calderhead:
Information: New Questions to a Multidisciplinary Concept. Edited by Klaus Kornwachs and Konstantin Jacoby. Akademie Verlag GmbH: Berlin, 1996, 360 pp, ISBN 3-05-501665-3. 1230
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