Computers & Chemistry, Volume 26

Volume 26, Number 1, 2002

• David Corne, Andrew C. R. Martin:
  Artificial Intelligence in Bioinformatics. 1-3
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• 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
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• 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
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• David Gilbert, David R. Westhead, Juris Viksna, Janet M. Thornton:
  A Computer System to Perform Structure Comparison using Representations of Protein Structure. 23-30
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• 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
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• Steffen Möller, Michael Schroeder, Rolf Apweiler:
  Consistent Integration of Non-reliable Heterogeneous Information Resources Applied to the Annotation of Transmembrane Proteins. 41-49
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• Martin G. Reese:
  Application of a Time-delay Neural Network to Promoter Annotation in the Drosophila Melanogaster Genome. 51-56
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• Marcel Turcotte, Stephen Muggleton, Michael J. E. Sternberg:
  Generating Protein Three-dimensional Fold Signatures using Inductive Logic Programming. 57-64
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• 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
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• Steven J. Pickering, Andrew J. Bulpitt, Nick Efford, Nicola D. Gold, David R. Westhead:
  AI-based Algorithms for Protein Surface Comparisons. 79-84
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• Martin T. Swain, Graham J. L. Kemp:
  Modelling Protein Side-chain Conformations using Constraint Logic Programming. 85-95
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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
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• A. Konguetsof, Tom E. Simos:
  P-stable Eighth Algebraic Order Methods for the Numerical Solution of the Schrödinger Equation. 105-111
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• 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
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• Jun-Feng Hao, Lu Xu:
  The Study on Automorphism Group of ESESOC. 119-123
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• Piotr Kowalczyk, Artur P. Terzyk, Piotr A. Gauden, Lech Solarz:
  Numerical Analysis of Horvath-Kawazoe Equation. 125-130
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• 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
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• Weixiang Zhao, Dezhao Chen, Shangxu Hu:
  Differential Fraction-based Kinetic Model for Simulating Hydrodesulfurization Process of Petroleum Fraction. 141-148
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• 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
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• 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
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• P. C. Chen, S. C. Chen:
  Theoretical Study of the Internal Rotational Barriers in Nitrotoluenes, Nitrophenols, and Nitroanilines. 171-178
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• Yu-Dong Cai, Xiao-Jun Liu, Kuo-Chen Chou:
  Artificial Neural Network Model for Predicting Protein Subcellular Location. 179-182
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• 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
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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
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• 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
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• Biye Ren:
  Novel Atom-type AI Indices for QSPR Studies of Alcohols. 223-235
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• Rein Hiob, Mati Karelson:
  QSPR Models Derived for the Kinetic Data of the Gas-phase Homolysis of the Carbon-methyl Bond. 237-243
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• 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
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• 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
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• 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
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• Yu-Dong Cai, Xiao-Jun Liu, Xue-biao Xu, Kuo-Chen Chou:
  Prediction of Protein Structural Classes by Support Vector Machines. 293-296
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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
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• 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
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• Werner Baumgartner, Detlev Drenckhahn:
  An Expectation-maximisation Algorithm for the Deconvolution of the Intrinsic Distribution of Single Molecule's Parameters. 321-326
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• 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
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• Przemyslaw Sanecki, Piotr Skital:
  A Comparison of the Multistep Consecutive Reduction Mode with the Multicomponent System Reduction Mode in Cyclic Voltammetry. 333-340
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• Katrin Sak, Jaak Järv, Mati Karelson:
  `Strain Effect' Descriptors for ATP and ADP Derivatives with Modified Phosphate Groups. 341-346
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• Yu-Dong Cai, Xiao-Jun Liu, Xue-biao Xu, Kuo-Chen Chou:
  Artificial Neural Network Method for Predicting Protein Secondary Structure Content. 347-350
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• Krystian Kubica:
  Computer Simulation Studies on Significance of Lipid Polar Head Orientation. 351-356
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• Biye Ren:
  Application of Novel Atom-type AI Topological Indices to QSPR Studies of Alkanes. 357-369
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• 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
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• Irina B. Svir, Oleksiy V. Klymenko, Matt S. Platz:
  'Kinfitsim' - A Software to Fit Kinetic Data to a User Selected Mechanism. 379-386
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• F. E. Jorge, C. L. Barros:
  Universal Basis Sets for Low-lying Excited States of Some Positive and Negative Ions. 387-391
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• M. James C. Crabbe:
  Bioinformatics - From Genomes to Drugs: 2 Volume Set; Thomas Lengauer (Ed.), 680 pages. 393
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Volume 26, Number 5, 2002

• Andrzej K. Konopka:
  Grand Metaphors of Biology in the Genome Era. 397-401
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• Jean-Christophe Aude, A. Louis:
  An Incremental Algorithm for Z-value Computations. 402-410
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• Gisèle Bronner, Bruno Spataro, Michel Page, Christian Gautier, François Rechenmann:
  Modeling Comparative Mapping using Objects and Associations. 413-420
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• Jean-Paul Comet, Jacques Henry:
  Pairwise Sequence Alignment using a PROSITE Pattern-derived Similarity Score. 421-436
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• 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
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• 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
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• Jaap Heringa:
  Local Weighting Schemes for Protein Multiple Sequence Alignment. 459-477
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• 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
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• Wentian Li, Pedro Bernaola-Galván, Fatameh Haghighi, Ivo Grosse:
  Applications of Recursive Segmentation to the Analysis of DNA Sequences. 491-510
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• A. Louis, Hélène Chiapello, Cécilia Fabry, Emmanuelle Ollivier, Alain Hénaut:
  Deciphering Arabidopsis Thaliana Gene Neighborhoods Through Bibliographic Co-citations. 511-519
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• Fariza Tahi, Manolo Gouy, Mireille Régnier:
  Automatic RNA Secondary Structure Prediction with a Comparative Approach. 521-530
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• David Ussery, Dikeos Mario Soumpasis, Søren Brunak, Hans Henrik Stærfeldt, Peder Worning, Anders Krogh:
  Bias of Purine Stretches in Sequenced Chromosomes. 531-541
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• 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
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• Andrzej K. Konopka:
  Mathematics of Genome Analysis: Jerome K. Percus, Cambridge University Press, Cambridge, 2002. Paperback, ISBN 0-521-58526-0, 139Pp. 547-548
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• 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
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• Jean-Loup Risler:
  Developing Bioinformatics Computer Skills: C. Gibas, P. Jambeck, O'Reilly, 2001. ISBN 1-56592-664-1, 427Pages. 553-555
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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
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• Byungwhan Kim, Jang Hyun Park, Beom-Soo Kim:
  Fuzzy Logic Model of Langmuir Probe Discharge Data. 573-581
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• 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
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• 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
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• 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
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• Leslaw K. Bieniasz:
  Use of the Numerov Method to Improve the Accuracy of the Spatial Discretisation in Finite-difference Electrochemical Kinetic Simulations. 633-644
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• 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
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• X. Chen, Zhi Liang Ji, D. G. Zhi, Y. Z. Chen:
  CLiBE: A Database of Computed Ligand Binding Energy for Ligand-receptor Complexes. 661-666
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• 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
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