Volume 40,
Number 1,
January 2000
Chemical Information
Chemical Computation
- Manorama Mandloi, Arun Sikarwar, Nitin S. Sapre, Sneha Karmarkar, Padmakar V. Khadikar:
A Comparative QSAR Study Using Wiener, Szeged, and Molecular Connectivity Indices.
57-62
Electronic Edition (link) BibTeX
- Eric A. Jamois, Moises Hassan, Marvin Waldman:
Evaluation of Reagent-Based and Product-Based Strategies in the Design of Combinatorial Library Subsets.
63-70
Electronic Edition (link) BibTeX
- James A. Platts, Michael H. Abraham, Darko Butina, Anne Hersey:
Estimation of Molecular Linear Free Energy Relationship Descriptors by a Group Contribution Approach. 2. Prediction of Partition Coefficients.
71-80
Electronic Edition (link) BibTeX
- David T. Stanton:
Development of a Quantitative Structure-Property Relationship Model for Estimating Normal Boiling Points of Small Multifunctional Organic Molecules.
81-90
Electronic Edition (link) BibTeX
- Iuliu Sorin Pop, Valeria Pop, Simona Cobzac, Costel Sârbu:
Use of Weighted Least-Squares Splines for Calibration in Analytical Chemistry.
91-98
Electronic Edition (link) BibTeX
- Gerta Rücker, Christoph Rücker:
Walk Counts, Labyrinthicity, and Complexity of Acyclic and Cyclic Graphs and Molecules.
99-106
Electronic Edition (link) BibTeX
- Harry P. Schultz, Tor P. Schultz:
Topological Organic Chemistry. 12. Whole-Molecule Schultz Topological Indices of Alkanes.
107-112
Electronic Edition (link) BibTeX
- Ivan Gutman, Wolfgang Linert, István Lukovits, Zeljko Tomoviç:
The Multiplicative Version of the Wiener Index.
113-116
Electronic Edition (link) BibTeX
- Malcolm J. McGregor, Steven M. Muskal:
Pharmacophore Fingerprinting. 2. Application to Primary Library Design.
117-125
Electronic Edition (link) BibTeX
- Ovidiu Ivanciuc, Stavros L. Taraviras, Daniel Cabrol-Bass:
Quasi-orthogonal Basis Sets of Molecular Graph Descriptors as a Chemical Diversity Measure.
126-134
Electronic Edition (link) BibTeX
- Shinsaku Fujita:
Systematic Enumeration of Nonrigid Isomers with Given Ligand Symmetries.
135-146
Electronic Edition (link) BibTeX
- Mehdi Jalali-Heravi, Farahnaz Parastar:
Use of Artificial Neural Networks in a QSAR Study of Anti-HIV Activity for a Large Group of HEPT Derivatives.
147-154
Electronic Edition (link) BibTeX
- David J. Wild, C. John Blankley:
Comparison of 2D Fingerprint Types and Hierarchy Level Selection Methods for Structural Grouping Using Ward's Clustering.
155-162
Electronic Edition (link) BibTeX
- Jeffrey W. Godden, Ling Xue, Jürgen Bajorath:
Combinatorial Preferences Affect Molecular Similarity/Diversity Calculations Using Binary Fingerprints and Tanimoto Coefficients.
163-166
Electronic Edition (link) BibTeX
- Dexuan Xie, Alexander Tropsha, Tamar Schlick:
An Efficient Projection Protocol for Chemical Databases: Singular Value Decomposition Combined with Truncated-Newton Minimization.
167-177
Electronic Edition (link) BibTeX
Molecular Modeling
Volume 40,
Number 2,
March 2000
Perspective
Papers from the Fifth International Conference on Chemical Structures,
Noordwijkerhout,
The Netherlands,
June 2
- Nicholas Rhodes, Peter Willett, James B. Dunbar Jr., Christine Humblet:
Bit-String Methods for Selective Compound Acquisition.
210-214
Electronic Edition (link) BibTeX
- Eric Martin, Alex Wong:
Sensitivity Analysis and Other Improvements to Tailored Combinatorial Library Design.
215-220
Electronic Edition (link) BibTeX
- Marco Durante, Guido Sello:
Prediction of Organic Reaction Products: Determining the Best Reaction Conditions.
221-235
Electronic Edition (link) BibTeX
- Francisco Torrens:
Universal Organic Solvent-Water Partition Coefficient Model.
236-240
Electronic Edition (link) BibTeX
- Michael F. M. Engels, Theo Thielemans, Danny Verbinnen, Jan P. Tollenaere, Rudi Verbeeck:
CerBeruS: A System Supporting the Sequential Screening Process.
241-245
Electronic Edition (link) BibTeX
- Uta F. Lessel, Hans Briem:
Flexsim-X: A Method for the Detection of Molecules with Similar Biological Activity.
246-253
Electronic Edition (link) BibTeX
- Carol A. Baxter, Christopher W. Murray, Bohdan Waszkowycz, Jin Li, Richard A. Sykes, Richard G. A. Bone, Tim D. J. Perkins, William Wylie:
New Approach to Molecular Docking and Its Application to Virtual Screening of Chemical Databases.
254-262
Electronic Edition (link) BibTeX
- Stephen D. Pickett, Iain M. McLay, David E. Clark:
Enhancing the Hit-to-Lead Properties of Lead Optimization Libraries.
263-272
Electronic Edition (link) BibTeX
- Eleanor J. Gardiner, Peter Willett, Peter J. Artymiuk:
Graph-Theoretic Techniques for Macromolecular Docking.
273-279
Electronic Edition (link) BibTeX
- Markus Wagener, Vincent J. van Geerestein:
Potential Drugs and Nondrugs: Prediction and Identification of Important Structural Features.
280-292
Electronic Edition (link) BibTeX
- Heinz A. Krebs, Ulrich Jordis:
How To Add Chemical Abstracts Service Registry Numbers and Structures to Databases via Chemical Names Comparison.
293-294
Electronic Edition (link) BibTeX
- Ansgar Schuffenhauer, Valerie J. Gillet, Peter Willett:
Similarity Searching in Files of Three-Dimensional Chemical Structures: Analysis of the BIOSTER Database Using Two-Dimensional Fingerprints and Molecular Field Descriptors.
295-307
Electronic Edition (link) BibTeX
- Kurt Varmuza, Heinz Scsibrany:
Substructure Isomorphism Matrix.
308-313
Electronic Edition (link) BibTeX
- Ferenc Darvas, György Dormán, Ákos Papp:
Diversity Measures for Enhancing ADME Admissibility of Combinatorial Libraries.
314-322
Electronic Edition (link) BibTeX
- Ferenc Csizmadia:
JChem: Java Applets and Modules Supporting Chemical Database Handling from Web Browsers.
323-324
Electronic Edition (link) BibTeX
- Barbara Dbska, Barbara Guzowska-wider:
Fuzzy Definition of Molecular Fragments in Chemical Structures.
325-329
Electronic Edition (link) BibTeX
- Barbara Dbska, Barbara Guzowska-wider, Daniel Cabrol-Bass:
Automatic Generation of Knowledge Base from Infrared Spectral Database for Substructure Recognition.
330-338
Electronic Edition (link) BibTeX
- Zsuzsanna Szabó, Miklós Vargyas, A. Peter Johnson:
Novel Treatment of Conformational Flexibility Using Interval Analysis.
339-346
Electronic Edition (link) BibTeX
- Attilla Ting, Ross McGuire, A. Peter Johnson, Stuart Green:
Expert System Assisted Pharmacophore Identification.
347-353
Electronic Edition (link) BibTeX
- Charles W. Jefford, Martin Grigorov, Jacques Weber, Hans Peter Lüthi, Jean M. J. Tronchet:
Correlating the Molecular Electrostatic Potentials of Some Organic Peroxides with Their Antimalarial Activities.
354-357
Electronic Edition (link) BibTeX
Chemical Information
- Igor Novak:
Thermochemical Database of Halomethanes, Halosilanes, Halophosphines, and Haloamines.
358-360
Electronic Edition (link) BibTeX
- István Lukovits:
Isomer Generation: Semantic Rules for Detection of Isomorphism.
361-366
Electronic Edition (link) BibTeX
- Leming M. Shi, Yi Fan, Jae K. Lee, Mark Waltham, Darren T. Andrews, Uwe Scherf, Kenneth D. Paull, John N. Weinstein:
Mining and Visualizing Large Anticancer Drug Discovery Databases.
367-379
Electronic Edition (link) BibTeX
- James B. Hendrickson, Ling Zhang:
Duplications among Reaction Databases.
380-383
Electronic Edition (link) BibTeX
- R. Meenakshi, S. Amba:
Coverage of Indian Leather Patents in Chemical Abstracts.
384-385
Electronic Edition (link) BibTeX
Chemical Computation
- Ivan Baraldi, Davide Vanossi:
Regarding Enumeration of Molecular Isomers.
386-398
Electronic Edition (link) BibTeX
- Xinhua Li, Qingsen Yu, Longguan Zhu:
A Novel Quantum-Topology Index.
399-402
Electronic Edition (link) BibTeX
- Bono Lucic, Dragan Amic, Nenad Trinajstic:
Nonlinear Multivariate Regression Outperforms Several Concisely Designed Neural Networks on Three QSPR Data Sets.
403-413
Electronic Edition (link) BibTeX
- Alexander Golbraikh:
Molecular Dataset Diversity Indices and Their Applications to Comparison of Chemical Databases and QSAR Analysis.
414-425
Electronic Edition (link) BibTeX
- Shinsaku Fujita:
Combinatorial Enumeration of Nonrigid Isomers with Given Ligand Symmetries on the Basis of Promolecules with A Subsymmetry of Dh.
426-437
Electronic Edition (link) BibTeX
- Petteri Malkavaara, Raimo Alén, Erkki Kolehmainen:
Chemometrics: An Important Tool for the Modern Chemist, an Example from Wood-Processing Chemistry.
438-441
Electronic Edition (link) BibTeX
- Xiong Wang, Jason Tsong-Li Wang:
Fast Similarity Search in Three-Dimensional Structure Databases.
442-451
Electronic Edition (link) BibTeX
- Pere Constans, Jonathan D. Hirst:
Nonparametric Regression Applied to Quantitative Structure-Activity Relationships.
452-459
Electronic Edition (link) BibTeX
- Victor S. Lobanov, Dimitris K. Agrafiotis:
Stochastic Similarity Selections from Large Combinatorial Libraries.
460-470
Electronic Edition (link) BibTeX
- Laimutis Bytautas, Douglas J. Klein:
Mean Wiener Numbers and Other Mean Extensions for Alkane Trees.
471-481
Electronic Edition (link) BibTeX
Molecular Modeling
Computer Software Reviews
Volume 40,
Number 3,
May 2000
Papers from the Fourtheenth Dubrovnik Math/Chem/Comp International Conference Held in Dubrovnik,
Croatia,
June,
1999
- Ante Graovac, Dejan Plavsic, Drazen Vikic-Topic:
Proceedings of the Fourteenth Dubrovnik MATH/CHEM/COMP International Course & Conference.
515-515
Electronic Edition (link) BibTeX
- Dejan Plavsic, Nella Lers, Katica Sertic-Bionda:
On the Relation between W '/W Index, Hyper-Wiener Index, and Wiener Number.
516-519
Electronic Edition (link) BibTeX
- Tomaz Pisanski, Dejan Plavsic, Milan Randic:
On Numerical Characterization of Cyclicity.
520-523
Electronic Edition (link) BibTeX
- Biserka Pokri:
Precipitation at Equivalence and Equilibrium: A Method for the Determination of Equilibrium Constants of Reaction between Multideterminant Antigen and Specific Polyclonal Antibodies.
524-529
Electronic Edition (link) BibTeX
- Gunnar Brinkmann, Michel Deza:
Lists of Face-Regular Polyhedra.
530-541
Electronic Edition (link) BibTeX
- E. H. Zhao, K. Chen, H. Jiang, X. Sun, Thomas F. George:
Dynamical Process of Excitation Fusion in Polymers.
542-544
Electronic Edition (link) BibTeX
- Sven Seiwerth, Nikola Stambuk, Pasko Konjevoda, Nikola Masic, Ankica Vasilj, Miljenko Bura, Ivo Klapan, Spomenka Manojlovic, Davor Panic:
Immunohistochemical Analysis and Prognostic Value of Cathepsin D Determination in Laryngeal Squamous Cell Carcinoma.
545-549
Electronic Edition (link) BibTeX
- Michel Deza, Patrick W. Fowler, A. Rassat, Kevin M. Rogers:
Fullerenes as Tilings of Surfaces.
550-558
Electronic Edition (link) BibTeX
- André Melo, André T. Puga, Fernanda Gentil, Nelson Brito, Artur Pimenta Alves, Maria João Ramos:
Byte Structure Variable Length Coding (BS-VLC): A New Specific Algorithm Applied in the Compression of Trajectories Generated by Molecular Dynamics.
559-566
Electronic Edition (link) BibTeX
- Tomaz Pisanski, John Shawe-Taylor:
Characterizing Graph Drawing with Eigenvectors.
567-571
Electronic Edition (link) BibTeX
- Sherif El-Basil:
A Model for Combinatorial Organic Chemistry.
572-579
Electronic Edition (link) BibTeX
- Bernhard Gruber:
MCR XVI. Mathematical Support for Combinatorial Chemistry.
580-587
Electronic Edition (link) BibTeX
- Alfredo Palace Carvalho, José A. N. F. Gomes, M. Natália D. S. Cordeiro:
Parallel Implementation of a Monte Carlo Molecular Simulation Program.
588-592
Electronic Edition (link) BibTeX
- Ivan Gutman, Oswaldo Araujo, Daniel A. Morales:
Bounds for the Randi Connectivity Index.
593-598
Electronic Edition (link) BibTeX
- Milan Randic, Marjan Vracko:
On the Similarity of DNA Primary Sequences.
599-606
Electronic Edition (link) BibTeX
- Danica Batinic, Danko Milosevic, Nenad Blau, Pasko Konjevoda, Nikola Stambuk, Vesna Barbaric, Mirna Subat-Deulovic, Ana Votava-Raic, Ljiljana Nizic, Kristina Vrljicak:
Value of the Urinary Stone Promoters/Inhibitors Ratios in the Estimation of the Risk of Urolithiasis.
607-610
Electronic Edition (link) BibTeX
- Zsolt Zolnai, Nenad Jurani, Draen Viki-Topi, Slobodan Macura:
Quantitative Determination of Magnetization Exchange Rate Constants from a Series of Two-Dimensional Exchange NMR Spectra.
611-621
Electronic Edition (link) BibTeX
Chemical Information
- Hiroko Satoh, Hiroyuki Koshino, Kimito Funatsu, Tadashi Nakata:
Novel Canonical Coding Method for Representation of Three-Dimensional Structures.
622-630
Electronic Edition (link) BibTeX
- Ovidiu Ivanciuc, Teodora Ivanciuc, Daniel Cabrol-Bass, Alexandru T. Balaban:
Evaluation in Quantitative Structure-Property Relationship Models of Structural Descriptors Derived from Information-Theory Operators.
631-643
Electronic Edition (link) BibTeX
- Brian B. Goldman, W. Todd Wipke:
Quadratic Shape Descriptors. 1. Rapid Superposition of Dissimilar Molecules Using Geometrically Invariant Surface Descriptors.
644-658
Electronic Edition (link) BibTeX
- Vladimir A. Palyulin, Eugene V. Radchenko, Nikolai S. Zefirov:
Molecular Field Topology Analysis Method in QSAR Studies of Organic Compounds.
659-667
Electronic Edition (link) BibTeX
- 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.
668-680
Electronic Edition (link) BibTeX
- Paul Ruelle:
Universal Model Based on the Mobile Order and Disorder Theory for Predicting Lipophilicity and Partition Coefficients in All Mutually Immiscible Two-Phase Liquid Systems.
681-700
Electronic Edition (link) BibTeX
- Robert V. Stanton, John Mount, Jennifer L. Miller:
Combinatorial Library Design: Maximizing Model-Fitting Compounds within Matrix Synthesis Constraints.
701-705
Electronic Edition (link) BibTeX
- Su J. Patankar, Peter C. Jurs:
Prediction of IC50 Values for ACAT Inhibitors from Molecular Structure.
706-723
Electronic Edition (link) BibTeX
- César Hervás, José Antonio Algar, Manuel Silva:
Correction of Temperature Variations in Kinetic-Based Determinations by Use of Pruning Computational Neural Networks in Conjunction with Genetic Algorithms.
724-731
Electronic Edition (link) BibTeX
- Ovidiu Ivanciuc, Teodora Ivanciuc, Daniel Cabrol-Bass, Alexandru T. Balaban:
Comparison of Weighting Schemes for Molecular Graph Descriptors: Application in Quantitative Structure-Retention Relationship Models for Alkylphenols in Gas-Liquid Chromatography.
732-743
Electronic Edition (link) BibTeX
- Irene Luque Ruiz, C. Martínez Pedrajas, Miguel Ángel Gómez-Nieto:
Design and Development of Computer-Aided Chemical Systems: Representation and Balance of Inorganic Chemical Reactions.
744-752
Electronic Edition (link) BibTeX
- Gregory W. Kauffman, Peter C. Jurs:
Prediction of Inhibition of the Sodium Ion-Proton Antiporter by Benzoylguanidine Derivatives from Molecular Structure.
753-761
Electronic Edition (link) BibTeX
- Sung-Sau So, Steven P. van Helden, Vincent J. van Geerestein, Martin Karplus:
Quantitative Structure-Activity Relationship Studies of Progesterone Receptor Binding Steroids.
762-772
Electronic Edition (link) BibTeX
- Jarmo Huuskonen:
Estimation of Aqueous Solubility for a Diverse Set of Organic Compounds Based on Molecular Topology.
773-777
Electronic Edition (link) BibTeX
- Cheng-de Lin:
Efficient Method for Calculating the Resonance Energy Expression of Benzenoid Hydrocarbons Based on the Enumeration of Conjugated Circuits.
778-783
Electronic Edition (link) BibTeX
- Lowell H. Hall, Lemont B. Kier:
The E-State as the Basis for Molecular Structure Space Definition and Structure Similarity.
784-791
Electronic Edition (link) BibTeX
- Lemont B. Kier, Lowell H. Hall:
Intermolecular Accessibility: The Meaning of Molecular Connectivity.
792-795
Electronic Edition (link) BibTeX
- Jeffrey W. Godden, Florence L. Stahura, Jürgen Bajorath:
Variability of Molecular Descriptors in Compound Databases Revealed by Shannon Entropy Calculations.
796-800
Electronic Edition (link) BibTeX
- Ling Xue, Jürgen Bajorath:
Molecular Descriptors for Effective Classification of Biologically Active Compounds Based on Principal Component Analysis Identified by a Genetic Algorithm.
801-809
Electronic Edition (link) BibTeX
- Jerry Ray Dias:
Two-Dimensional Arrays in the Analysis of Trends in Series of Molecules: Strongly Subspectral Molecular Graphs, Formula Periodic Tables, and Number of Resonance Structures.
810-815
Electronic Edition (link) BibTeX
Molecular Modeling
- Laurence Leherte, Nathalie Meurice, Daniel P. Vercauteren:
Critical Point Representations of Electron Density Maps for the Comparison of Benzodiazepine-Type Ligands.
816-832
Electronic Edition (link) BibTeX
- Raúl E. Valdés-Pérez, Andrew V. Zeigarnik:
How Hard Is Mechanism Elucidation in Catalysis? Combinatorial Analysis of C1 Chemistry.
833-838
Electronic Edition (link) BibTeX
- David Robert, Xavier Gironés, Ramon Carbó-Dorca:
Quantification of the Influence of Single-Point Mutations on Haloalkane Dehalogenase Activity: A Molecular Quantum Similarity Study.
839-846
Electronic Edition (link) BibTeX
- Vitaly P. Solov'ev, Alexandre Varnek, Georges Wipff:
Modeling of Ion Complexation and Extraction Using Substructural Molecular Fragments.
847-858
Electronic Edition (link) BibTeX
- Gabriela Espinosa, Denise Yaffe, Yoram Cohen, Alex Arenas, Francesc Giralt:
Neural Network Based Quantitative Structural Property Relations (QSPRs) for Predicting Boiling Points of Aliphatic Hydrocarbons.
859-879
Electronic Edition (link) BibTeX
- Alexandru T. Balaban:
Comparative QSAR Edited by James Devillers. Taylor & Francis, Washington, DC, 1998, ix + 371 pp. ISBN 1-56032-716-2.
880-881
Electronic Edition (link) BibTeX
- Sarah George:
Named Organic Reactions By Thomas Laue and Andreas Plagens. John Wiley & Sons: Chichester, UK, 1998, 288 pp. ISBN 0-471-97142-1.
881-881
Electronic Edition (link) BibTeX
- D. Eric Walters:
Automation Technologies for Genome Characterization Edited by Tony J. Beugelsdijk. Wiley-Interscience: New York, 1997, 306 pp. ISBN 0-471-12806-6.
881-881
Electronic Edition (link) BibTeX
- Venkat K. Raman:
The Physics of Laser-Atom Interactions By Dieter Suter. Cambridge Studies in Modern Optics. Cambridge University Press: Cambridge, UK, 1997, 457 pp. ISBN 0-521-46239-8.
881-881
Electronic Edition (link) BibTeX
- Venkat K. Raman:
Data Compression in Digital Systems By Roy Hoffman. Digital Multimedia Standards Series. International Thomson Publishing/Chapman & Hall: New York, 1996, 415 pp, ISBN 0-412-08551-8.
881-882
Electronic Edition (link) BibTeX
- 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.
882-882
Electronic Edition (link) BibTeX
- D. Eric Walters:
Fundamentals of Chemistry (3rd ed.) By Ralph A. Burns. Prentice-Hall: Upper Saddle River, NJ, 1999, 744 pp, ISBN 0-13-918665-4.
882-882
Electronic Edition (link) BibTeX
- 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.
882-883
Electronic Edition (link) BibTeX
- Alexandru T. Balaban:
Contemporary Instrumental Analysis By Kenneth A. Rubinson and Judith Faye Rubinson. Prentice-Hall: Upper Saddle River, NJ, 2000, 840 pp, ISBN 0-13-790726-5.
883
Electronic Edition (link) BibTeX
- Alexandru T. Balaban:
Reviews in Computational Chemistry, Volume 13 Edited by Kenny B. Lipkowitz and Donald B. Boyd. Wiley-VCH: New York, 1999, 426 pp, ISBN 0-471-33135-X.
883-884
Electronic Edition (link) BibTeX
- Bruce Slutsky, Carol A. Venanzi:
Molecular Mechanics and Conformational Analysis in Drug Design By Gyorgy Keseru and Istvan Kolossvary. Blackwell Science Ltd., Oxford, UK, 1999, 168 pp, ISBN 0-632-05289-9.
884
Electronic Edition (link) BibTeX
Volume 40,
Number 4,
July 2000
Papers from the 1999 Symposium on Mathematical Chemistry,
Duluth,
MN,
May 1999
- Subhash C. Basak, Gregory D. Grunwald, Brian D. Gute, Krishnan Balasubramanian, David W. Opitz:
Use of Statistical and Neural Net Approaches in Predicting Toxicity of Chemicals.
885-890
Electronic Edition (link) BibTeX
- Subhash C. Basak, Alexandru T. Balaban, Gregory D. Grunwald, Brian D. Gute:
Topological Indices: Their Nature and Mutual Relatedness.
891-898
Electronic Edition (link) BibTeX
- Milan Randic, Subhash C. Basak:
Construction of High-Quality Structure-Property-Activity Regressions: The Boiling Points of Sulfides.
899-905
Electronic Edition (link) BibTeX
- Dennis Bahler, Brian Stone, Carol Wellington, Douglas W. Bristol:
Symbolic, Neural, and Bayesian Machine Learning Models for Predicting Carcinogenicity of Chemical Compounds.
906-914
Electronic Edition (link) BibTeX
- Ashesh Nandy, Subhash C. Basak:
Simple Numerical Descriptor for Quantifying Effect of Toxic Substances on DNA Sequences.
915-919
Electronic Edition (link) BibTeX
- Sonja Nikolic, Nenad Trinajstic, Iva Marija Tolic:
Complexity of Molecules.
920-926
Electronic Edition (link) BibTeX
- Subhash C. Basak, Sonja Nikolic, Nenad Trinajstic, Dragan Amic, Drago Beslo:
QSPR Modeling: Graph Connectivity Indices versus Line Graph Connectivity Indices.
927-933
Electronic Edition (link) BibTeX
- Danail Bonchev:
Overall Connectivities/Topological Complexities: A New Powerful Tool for QSPR/QSAR.
934-941
Electronic Edition (link) BibTeX
Chemical Information
Chemical Computation
- Jarmo J. Huuskonen, David J. Livingstone, Igor V. Tetko:
Neural Network Modeling for Estimation of Partition Coefficient Based on Atom-Type Electrotopological State Indices.
947-955
Electronic Edition (link) BibTeX
- Markus van Almsick, Hans Dolhaine, Helmut Hönig:
Efficient Algorithms To Enumerate Isomers and Diamutamers with More Than One Type of Substituent.
956-966
Electronic Edition (link) BibTeX
- Heidi Engelhardt McClelland, Peter C. Jurs:
Quantitative Structure-Property Relationships for the Prediction of Vapor Pressures of Organic Compounds from Molecular Structures.
967-975
Electronic Edition (link) BibTeX
- Victor David, Andrei Medvedovici:
Data Evaluation in High-Performance Liquid Chromatography-Diode-Array Detection-Fluorescence Detection by Information Theory.
976-980
Electronic Edition (link) BibTeX
- Alistair S. McLeod, L. F. Gladden:
Heterogeneous Catalyst Design Using Stochastic Optimization Algorithms.
981-987
Electronic Edition (link) BibTeX
- Yoshio Iwai, Kohei Yoshida, Yasuhiko Arai, Gerrit Schüürmann, Björn Loeprecht, Walter M. F. Fabian, Takahiro Suzuki:
Analysis of the Flow Patterns of Liquid Organic Compounds between Blade Electrodes by Classification Models.
988-993
Electronic Edition (link) BibTeX
- Marko Oblak, Milan Randic, Tomaz Solmajer:
Quantitative Structure-Activity Relationship of Flavonoid Analogues. 3. Inhibition of p56lck Protein Tyrosine Kinase.
994-1001
Electronic Edition (link) BibTeX
- T. J. Hou, Z. M. Li, Z. Li, J. Liu, X. J. Xu:
Three-Dimensional Quantitative Structure-Activity Relationship Analysis of the New Potent Sulfonylureas Using Comparative Molecular Similarity Indices Analysis.
1002-1009
Electronic Edition (link) BibTeX
- Chenzhong Cao, Hua Yuan, Shengli Liu, Rongjin Zeng:
On Molecular Polarizability: 3. Relationship to the Ionization Potential of Haloalkanes, Amines, Alcohols, and Ethers.
1010-1014
Electronic Edition (link) BibTeX
- Michel Petitjean, Bo Tao Fan, Annick Panaye, Jean-Pierre Doucet:
Ring Perception: Proof of a Formula Calculating the Number of the Smallest Rings in Connected Graphs.
1015-1017
Electronic Edition (link) BibTeX
- Lech Schulz:
Measuring Splitting and Overlapping in Molecular Systems. A Fuzzy Set Estimation of Reaction Hazards.
1018-1029
Electronic Edition (link) BibTeX
- Dimitris K. Agrafiotis, Victor S. Lobanov:
Ultrafast Algorithm for Designing Focused Combinational Arrays.
1030-1038
Electronic Edition (link) BibTeX
- A. M. Ponce, S. E. Blanco, A. S. Molina, Ramón García-Domenech, Jorge Gálvez:
Study of the Action of Flavonoids on Xanthine-Oxidase by Molecular Topology.
1039-1045
Electronic Edition (link) BibTeX
Molecular Modeling
- Bernd Beck, Andreas Breindl, Timothy Clark:
QM/NN QSPR Models with Error Estimation: Vapor Pressure and LogP.
1046-1051
Electronic Edition (link) BibTeX
- Thomas R. Cundari, Jun Deng, Horia F. Pop, Costel Sârbu:
Structural Analysis of Transition Metal -X Substituent Interactions. Toward the Use of Soft Computing Methods for Catalyst Modeling.
1052-1061
Electronic Edition (link) BibTeX
- Rein Hiob, Mati Karelson:
Quantitative Relationship between Rate Constants of the Gas-Phase Homolysis of C-X Bonds and Molecular Descriptors.
1062-1071
Electronic Edition (link) BibTeX
- Paulina Mata:
Comment on "Response to the Comment on Exhaustive Generation of Organic Isomers. 5. Unsaturated Optical and Geometrical Stereoisomers and a New CIP Subrule".
1072-1073
Electronic Edition (link) BibTeX
- Sarah George:
Sci/Tech Librarianship: Education and Training Edited by Julie Hallmark and Ruth K. Seidman. Haworth Press: New York, 1998, 99 pp, ISBN 0-7890-0545-X.
1074-1074
Electronic Edition (link) BibTeX
- Alexandru T. Balaban:
Fullerene Research 1994-1996. A Computer-Generated Cross-Indexed Bibliography of the Journal Literature By T. Braun, A. Schubert, G. Schubert, and L. Vasvári. Advanced Series in Fullerenes, Vol 5. World Scientific Publishing Co.: Singapore, 1997, 517 pp., ISBN 981-02-3345-0.
1074-1074
Electronic Edition (link) BibTeX
Volume 40,
Number 5,
September 2000
Chemical Computation
- Jonathan J. Sullivan, A. Daniel Jones, Kenneth K. Tanji:
QSAR Treatment of Electronic Substituent Effects Using Frontier Orbital Theory and Topological Parameters.
1113-1127
Electronic Edition (link) BibTeX
- Stavros L. Taraviras, Ovidiu Ivanciuc, Daniel Cabrol-Bass:
Identification of Groupings of Graph Theoretical Molecular Descriptors Using a Hybrid Cluster Analysis Approach.
1128-1146
Electronic Edition (link) BibTeX
- István Lukovits:
A Compact Form of the Adjacency Matrix.
1147-1150
Electronic Edition (link) BibTeX
- Michal Cajan, Jií Damborsk, Ivan Stibor, Jaroslav Koa:
Stability of Complexes of Aromatic Amides with Bromide Anion: Quantitative Structure-Property Relationships.
1151-1157
Electronic Edition (link) BibTeX
- Harry P. Schultz:
Topological Organic Chemistry. 13. Transformation of Graph Adjacency Matrixes to Distance Matrixes.
1158-1159
Electronic Edition (link) BibTeX
- David C. Whitley, Martyn G. Ford, David J. Livingstone:
Unsupervised Forward Selection: A Method for Eliminating Redundant Variables.
1160-1168
Electronic Edition (link) BibTeX
- J. Meiler, R. Meusinger, M. Will:
Fast Determination of 13C NMR Chemical Shifts Using Artificial Neural Networks.
1169-1176
Electronic Edition (link) BibTeX
- Jun Xu, James Stevenson:
Drug-like Index: A New Approach To Measure Drug-like Compounds and Their Diversity.
1177-1187
Electronic Edition (link) BibTeX
- Lluís Amat, Ramon Carbó-Dorca:
Molecular Electronic Density Fitting Using Elementary Jacobi Rotations under Atomic Shell Approximation.
1188-1198
Electronic Edition (link) BibTeX
- Renato Borromei, Pietro Cozzini, Silvia Capacchi, Mara Cornia:
Database of C-Glycosylporphyrins in Web Fashion.
1199-1202
Electronic Edition (link) BibTeX
- Gordon G. Cash:
The Permanental Polynomial.
1203-1206
Electronic Edition (link) BibTeX
- Gordon G. Cash:
Permanental Polynomials of the Smaller Fullerenes.
1207-1209
Electronic Edition (link) BibTeX
- Thy-Hou Lin, Yih-Shiang Yu, Hong-Jih Chen:
Classification of Some Active Compounds and Their Inactive Analogues Using Two Three-Dimensional Molecular Descriptors Derived from Computation of Three-Dimensional Convex Hulls for Structures Theoretically Generated for Them.
1210-1221
Electronic Edition (link) BibTeX
- Artem Cherkasov, Mats Jonsson:
A New Method for Estimation of Homolytic C-H Bond Dissociation Enthalpies.
1222-1226
Electronic Edition (link) BibTeX
- Ling Xue, Jeffrey W. Godden, Jürgen Bajorath:
Evaluation of Descriptors and Mini-Fingerprints for the Identification of Molecules with Similar Activity.
1227-1234
Electronic Edition (link) BibTeX
- Milan Randic, Marjan Vracko, Ashesh Nandy, Subhash C. Basak:
On 3-D Graphical Representation of DNA Primary Sequences and Their Numerical Characterization.
1235-1244
Electronic Edition (link) BibTeX
- Florence L. Stahura, Jeffrey W. Godden, Ling Xue, Jürgen Bajorath:
Distinguishing between Natural Products and Synthetic Molecules by Descriptor Shannon Entropy Analysis and Binary QSAR Calculations.
1245-1252
Electronic Edition (link) BibTeX
Molecular Modeling
Volume 40,
Number 6,
November 2000
Chemical Information
Chemical Computation
- Thomas M. Frimurer, Robert Bywater, Lars Nærum, Leif Nørskov Lauritsen, Søren Brunak:
Improving the Odds in Discriminating "Drug-like" from "Non Drug-like" Compounds.
1315-1324
Electronic Edition (link) BibTeX
- Michel Deza, Patrick W. Fowler, Mikhail Shtogrin, K. Vietze:
Pentaheptite Modifications of the Graphite Sheet.
1325-1332
Electronic Edition (link) BibTeX
- Ivan Gutman, Zeljko Tomoviç:
Relation between Distance-Based Topological Indices.
1333-1336
Electronic Edition (link) BibTeX
- Shushen Liu, Shaoxi Cai, Chenzhong Cao, Zhiliang Li:
Molecular Electronegative Distance Vector (MEDV) Related to 15 Properties of Alkanes.
1337-1348
Electronic Edition (link) BibTeX
- Vladimir Poroikov, Dmitrii Filimonov, Yulia V. Borodina, A. A. Lagunin, A. Kos:
Robustness of Biological Activity Spectra Predicting by Computer Program PASS for Noncongeneric Sets of Chemical Compounds.
1349-1355
Electronic Edition (link) BibTeX
- Dimitris K. Agrafiotis, Victor S. Lobanov:
Nonlinear Mapping Networks.
1356-1362
Electronic Edition (link) BibTeX
- Isaac B. Bersuker, Süleyman Bahçeci, James E. Boggs:
Improved Electron-Conformational Method of Pharmacophore Identification and Bioactivity Prediction. Application to Angiotensin Converting Enzyme Inhibitors.
1363-1376
Electronic Edition (link) BibTeX
- R. S. Braga, Rosana Vendrame, D. S. Galvão:
Structure-Activity Relationship Studies of Substituted 17-Acetoxyprogesterone Hormones.
1377-1385
Electronic Edition (link) BibTeX
- Ernesto Estrada, Yaquelin Gutierrez, Humberto González:
Modeling Diamagnetic and Magnetooptic Properties of Organic Compounds with the TOSS-MODE Approach.
1386-1399
Electronic Edition (link) BibTeX
- Xavier Gironés, Ana Gallegos Saliner, Ramon Carbó-Dorca:
Modeling Antimalarial Activity: Application of Kinetic Energy Density Quantum Similarity Measures as Descriptors in QSAR.
1400-1407
Electronic Edition (link) BibTeX
- Thomas Österberg, Ulf Norinder:
Prediction of Polar Surface Area and Drug Transport Processes Using Simple Parameters and PLS Statistics.
1408-1411
Electronic Edition (link) BibTeX
- Ovidiu Ivanciuc:
QSAR Comparative Study of Wiener Descriptors for Weighted Molecular Graphs.
1412-1422
Electronic Edition (link) BibTeX
Molecular Modeling
- Frank R. Burden, Martyn G. Ford, David C. Whitley, David A. Winkler:
Use of Automatic Relevance Determination in QSAR Studies Using Bayesian Neural Networks.
1423-1430
Electronic Edition (link) BibTeX
- Bernard Pirard, Stephen D. Pickett:
Classification of Kinase Inhibitors Using BCUT Descriptors.
1431-1440
Electronic Edition (link) BibTeX
- Gianpaolo Bravi, Darren V. S. Green, Michael M. Hann, Andrew R. Leach:
PLUMS: a Program for the Rapid Optimization of Focused Libraries.
1441-1448
Electronic Edition (link) BibTeX
- Richard D. Beger, James P. Freeman, Jackson O. Lay Jr., Jon G. Wilkes, Dwight W. Miller:
Producing 13C NMR, Infrared Absorption, and Electron Ionization Mass Spectrometric Data Models of the Monodechlorination of Chlorobenzenes, Chlorophenols, and Chloroanilines.
1449-1455
Electronic Edition (link) BibTeX
- Robert P. Sheridan:
The Centroid Approximation for Mixtures: Calculating Similarity and Deriving Structure-Activity Relationships.
1456-1469
Electronic Edition (link) BibTeX
- B. David Silverman:
Three-Dimensional Moments of Molecular Property Fields.
1470-1476
Electronic Edition (link) BibTeX
- Alexandru T. Balaban, Denise R. Mills, Subhash C. Basak:
Correlation between Structure and Normal Boiling Points of Acyclic Carbonyl Compounds [J. Chem. Inf. Comput. Sci 39, 758-764 (1999)].
1477
Electronic Edition (link) BibTeX
Copyright © Sun May 17 00:07:34 2009
by Michael Ley (ley@uni-trier.de)
