Computers & Chemistry, Volume 26

Volume 26, Number 1, 2002

• David Corne, Andrew C. R. Martin:
  Artificial Intelligence in Bioinformatics. 1-3
  
• Robert Burbidge, Matthew W. B. Trotter, Bernard F. Buxton, Sean B. Holden:
  Drug Design by Machine Learning: Support Vector Machines for Pharmaceutical Data Analysis. 5-14
  
• Thomas Dandekar, Fuli Du, R. Heiner Schirmer, Steffen Schmidt:
  Medical Target Prediction From Genome Sequence: Combining Different Sequence Analysis Algorithms with Expert Knowledge and Input From Artificial Intelligence Approaches. 15-21
  
• David Gilbert, David R. Westhead, Juris Viksna, Janet M. Thornton:
  A Computer System to Perform Structure Comparison using Representations of Protein Structure. 23-30
  
• Richard M. Jackson, Robert B. Russell:
  Predicting Function From Structure: Examples of the Serine Protease Inhibitor Canonical Loop Conformation Found in Extracellular Proteins. 31-39
  
• Steffen Möller, Michael Schroeder, Rolf Apweiler:
  Consistent Integration of Non-reliable Heterogeneous Information Resources Applied to the Annotation of Transmembrane Proteins. 41-49
  
• Martin G. Reese:
  Application of a Time-delay Neural Network to Promoter Annotation in the Drosophila Melanogaster Genome. 51-56
  
• Marcel Turcotte, Stephen Muggleton, Michael J. E. Sternberg:
  Generating Protein Three-dimensional Fold Signatures using Inductive Logic Programming. 57-64
  
• Henrik G. Bohr, Pat Røgen, Karl James Jalkanen:
  Applications of Neural Network Prediction of Conformational States for Small Peptides From Spectra and of Fold Classes. 65-77
  
• Steven J. Pickering, Andrew J. Bulpitt, Nick Efford, Nicola D. Gold, David R. Westhead:
  AI-based Algorithms for Protein Surface Comparisons. 79-84
  
• Martin T. Swain, Graham J. L. Kemp:
  Modelling Protein Side-chain Conformations using Constraint Logic Programming. 85-95
  

Volume 26, Number 2, 2002

• Dieter Britz, Ole Østerby, Jörg Strutwolf, Tom Koch Svennesen:
  High-order Spatial Discretisations in Electrochemical Digital Simulation. Part 3. Combination with the Explicit Runge-Kutta Algorithm. 97-103
  
• A. Konguetsof, Tom E. Simos:
  P-stable Eighth Algebraic Order Methods for the Numerical Solution of the Schrödinger Equation. 105-111
  
• Tran Trung Tran, Darryn E. Bryant, Mark L. Smythe:
  A Subset-orientated Algorithm for Minimizing the Number of Steps Required for Synthesis of Cyclic-peptide Libraries. 113-117
  
• Jun-Feng Hao, Lu Xu:
  The Study on Automorphism Group of ESESOC. 119-123
  
• Piotr Kowalczyk, Artur P. Terzyk, Piotr A. Gauden, Lech Solarz:
  Numerical Analysis of Horvath-Kawazoe Equation. 125-130
  
• Juan A. Poce-Fatou, René Bañares-Alcántara, Joaquín Martín:
  Theoretical Study of the Morphologically Originated Noise Associated with the Transmittance of a Precipitation System. 131-140
  
• Weixiang Zhao, Dezhao Chen, Shangxu Hu:
  Differential Fraction-based Kinetic Model for Simulating Hydrodesulfurization Process of Petroleum Fraction. 141-148
  
• Czeslaw Rudowicz, Qin Jian:
  The Extended Version of the Computer Package CST for Conversions, Standardization and Transformations of the Spin Hamiltonian and the Crystal-field Hamiltonian. 149-157
  
• Xiaojun Yao, Xiaoyun Zhang, Ruisheng Zhang, Mancang Liu, Zhide Hu, Bo Tao Fan:
  Radial Basis Function Neural Network Based QSPR for the Prediction of Critical Pressures of Substituted Benzenes. 159-169
  
• P. C. Chen, S. C. Chen:
  Theoretical Study of the Internal Rotational Barriers in Nitrotoluenes, Nitrophenols, and Nitroanilines. 171-178
  
• Yu-Dong Cai, Xiao-Jun Liu, Kuo-Chen Chou:
  Artificial Neural Network Model for Predicting Protein Subcellular Location. 179-182
  
• Xie Hong-Ping, Jiang Jian-Hui, Shen Guo-Li, Yu Ru-Qin:
  Estimation of the Chemical Rank for the Three-way Data: A Principal Norm Vector Orthogonal Projection Approach. 183-190
  

Volume 26, Number 3, 2002

• Chun-Ting Zhang, Ju Wang, Ren Zhang:
  Using a Euclid Distance Discriminant Method to Find Protein Coding Genes in the Yeast Genome. 195-206
  
• K. Senthilkumar, P. Kolandaivel:
  Post Hartree-Fock and Density Functional Theory Studies on Structure and Conformational Stability of Nitrosoethylene and Substituted Compounds of Nitrosoethylene. 207-221
  
• Biye Ren:
  Novel Atom-type AI Indices for QSPR Studies of Alcohols. 223-235
  
• Rein Hiob, Mati Karelson:
  QSPR Models Derived for the Kinetic Data of the Gas-phase Homolysis of the Carbon-methyl Bond. 237-243
  
• Qianfeng Li, Lijun Dong, Runping Jia, Xingguo Chen, Zhide Hu, Bo Tao Fan:
  Development of a Quantitative Structure-property Relationship Model for Predicting the Electrophoretic Mobilities. 245-251
  
• E. Cortazar, A. Usobiaga, Luis A. Fernández, A. De Diego, Juan M. Madariaga:
  Automation of a Procedure to Find the Polynomial Which Best Fits (k, c₁, c₂, T) Data of Electrolyte Solutions by Non-linear Regression Analysis using Mathematica^® Software. 253-264
  
• L. T. Fan, Bontond Bertók, Ferenc Friedler:
  A Graph-theoretic Method to Identify Candidate Mechanisms for Deriving the Rate Law of a Catalytic Reaction. 265-292
  
• Yu-Dong Cai, Xiao-Jun Liu, Xue-biao Xu, Kuo-Chen Chou:
  Prediction of Protein Structural Classes by Support Vector Machines. 293-296
  

Volume 26, Number 4, 2002

• Przemyslaw Sanecki, Piotr Skital:
  The Cyclic Voltammetry Simulation of a Competition Between Stepwise and Concerted Dissociative Electron Transfer, the Modeling of Alpha Apparent Variability, the Relationship Between Apparent and Elementary Kinetic Parameters. 297-311
  
• Timothy B. Terriberry, David F. Cox, Doug A. Bowman:
  A Tool for the Interactive 3D Visualization of Electronic Structure in Molecules and Solids. 313-319
  
• Werner Baumgartner, Detlev Drenckhahn:
  An Expectation-maximisation Algorithm for the Deconvolution of the Intrinsic Distribution of Single Molecule's Parameters. 321-326
  
• Pablo Duchowicz, Eduardo A. Castro, Andrey A. Toropov:
  Improved QSPR Analysis of Standard Entropy of Acyclic and Aromatic Compounds using Optimized Correlation Weights of Linear Graph Invariants. 327-332
  
• Przemyslaw Sanecki, Piotr Skital:
  A Comparison of the Multistep Consecutive Reduction Mode with the Multicomponent System Reduction Mode in Cyclic Voltammetry. 333-340
  
• Katrin Sak, Jaak Järv, Mati Karelson:
  `Strain Effect' Descriptors for ATP and ADP Derivatives with Modified Phosphate Groups. 341-346
  
• Yu-Dong Cai, Xiao-Jun Liu, Xue-biao Xu, Kuo-Chen Chou:
  Artificial Neural Network Method for Predicting Protein Secondary Structure Content. 347-350
  
• Krystian Kubica:
  Computer Simulation Studies on Significance of Lipid Polar Head Orientation. 351-356
  
• Biye Ren:
  Application of Novel Atom-type AI Topological Indices to QSPR Studies of Alkanes. 357-369
  
• Leon D. Betowski, Mark Enlow, Lee Riddick:
  The Phototoxicity of Polycyclic Aromatic Hydrocarbons: A Theoretical Study of Excited States and Correlation to Experiment. 371-377
  
• Irina B. Svir, Oleksiy V. Klymenko, Matt S. Platz:
  'Kinfitsim' - A Software to Fit Kinetic Data to a User Selected Mechanism. 379-386
  
• F. E. Jorge, C. L. Barros:
  Universal Basis Sets for Low-lying Excited States of Some Positive and Negative Ions. 387-391
  
• M. James C. Crabbe:
  Bioinformatics - From Genomes to Drugs: 2 Volume Set; Thomas Lengauer (Ed.), 680 pages. 393
  

Volume 26, Number 5, 2002

• Andrzej K. Konopka:
  Grand Metaphors of Biology in the Genome Era. 397-401
  
• Jean-Christophe Aude, A. Louis:
  An Incremental Algorithm for Z-value Computations. 402-410
  
• Gisèle Bronner, Bruno Spataro, Michel Page, Christian Gautier, François Rechenmann:
  Modeling Comparative Mapping using Objects and Associations. 413-420
  
• Jean-Paul Comet, Jacques Henry:
  Pairwise Sequence Alignment using a PROSITE Pattern-derived Similarity Score. 421-436
  
• Alexandre G. de Brevern, France Loirat, Anne Badel-Chagnon, Cécile André, Pierre Vincens, Serge A. Hazout:
  Genome Compartimentation by a Hybrid Chromosome Model (HM). Application to Saccharomyces Cerevisae Subtelomeres. 437-445
  
• Yves Quentin, Julie Chabalier, Gwennaele Fichant:
  Strategies for the Identification, the Assembly and the Classification of Integrated Biological Systems in Completely Sequenced Genomes. 447-457
  
• Jaap Heringa:
  Local Weighting Schemes for Protein Multiple Sequence Alignment. 459-477
  
• Alessandra Larizza, Wojciech Makalowski, Graziano Pesole, Cecilia Saccone:
  Evolutionary Dynamics of Mammalian MRNA Untranslated Regions by Comparative Analysis of Orthologous Human, Artiodactyl and Rodent Gene Pairs. 479-490
  
• Wentian Li, Pedro Bernaola-Galván, Fatameh Haghighi, Ivo Grosse:
  Applications of Recursive Segmentation to the Analysis of DNA Sequences. 491-510
  
• A. Louis, Hélène Chiapello, Cécilia Fabry, Emmanuelle Ollivier, Alain Hénaut:
  Deciphering Arabidopsis Thaliana Gene Neighborhoods Through Bibliographic Co-citations. 511-519
  
• Fariza Tahi, Manolo Gouy, Mireille Régnier:
  Automatic RNA Secondary Structure Prediction with a Comparative Approach. 521-530
  
• David Ussery, Dikeos Mario Soumpasis, Søren Brunak, Hans Henrik Stærfeldt, Peder Worning, Anders Krogh:
  Bias of Purine Stretches in Sequenced Chromosomes. 531-541
  
• Andrzej K. Konopka:
  This Is Biology: The Science of the Living World: Ernst Mayr, Harvard University Press, Cambridge, MA, Publication Date, July 1998. ISBN: 0674884698, Paperback, 1st Ed., 352Pp. 543-545
  
• Andrzej K. Konopka:
  Mathematics of Genome Analysis: Jerome K. Percus, Cambridge University Press, Cambridge, 2002. Paperback, ISBN 0-521-58526-0, 139Pp. 547-548
  
• Jean-Loup Risler:
  Bioinformatics: A Practical Guide to the Analysis of Genes and Proteins: Edited by A.D. Baxevanis, B.F.F. Ouellette, Second Ed., Wiley Interscience, New York, 2001. ISBN 0-471-38391-0, 470Pages. 549-551
  
• Jean-Loup Risler:
  Developing Bioinformatics Computer Skills: C. Gibas, P. Jambeck, O'Reilly, 2001. ISBN 1-56592-664-1, 427Pages. 553-555
  

Volume 26, Number 6, 2002

• Joachim Petit, Jure Zupan, Laurence Leherte, Daniel P. Vercauteren:
  Application of a Kohonen Neural Network to the Analysis of Data Regarding the Alkylation of Toluene with Methanol Catalyzed by ZSM-5Type Zeolites. 557-572
  
• Byungwhan Kim, Jang Hyun Park, Beom-Soo Kim:
  Fuzzy Logic Model of Langmuir Probe Discharge Data. 573-581
  
• Kiyoshi Hasegawa, Shigeo Matsuoka, Masamoto Arakawa, Kimito Funatsu:
  New Molecular Surface-based 3D-QSAR Method using Kohonen Neural Network and 3-way PLS. 583-589
  
• Hong-Ping Xie, Jian-Hui Jiang, Hui Cui, Guo-Li Shen, Ru-Qin Yu:
  A New Redundant Variable Pruning Approach - minor Latent Variable Perturbation-PLS Used for QSAR Studies on Anti-HIV Drugs. 591-600
  
• Marcelo J. P. Ferreira, Francimeiry C. Oliveira, Sandra A. V. Alvarenga, Patrícia A. T. Macari, Gilberto V. Rodrigues, Vicente de Paulo Emerenciano:
  Automatic Identification by 13C NMR of Substituent Groups Bonded in Natural Product Skeletons. 601-632
  
• Leslaw K. Bieniasz:
  Use of the Numerov Method to Improve the Accuracy of the Spatial Discretisation in Finite-difference Electrochemical Kinetic Simulations. 633-644
  
• Gennadi M. Ostrovsky, Luke E. K. Achenie, Manish Sinha:
  On the Solution of Mixed-integer Nonlinear Programming Models for Computer Aided Molecular Design. 645-660
  
• X. Chen, Zhi Liang Ji, D. G. Zhi, Yu Zong Chen:
  CLiBE: A Database of Computed Ligand Binding Energy for Ligand-receptor Complexes. 661-666
  
• Constanza Cárdenas, Mateo Obregón, Eugenio-José Llanos, Eduardo Machado, Hugo-Javier Bohórquez, José-Luis Villaveces, Manuel-Elkin Patarroyo:
  Constructing a Useful Tool for Characterizing Amino Acid Conformers by Means of Quantum Chemical and Graph Theory Indices. 667-682