Well-recognized pioneers and investigators from diverse professional environments survey the key concepts in the field, describe cutting-edge methods, and provide exemplary pharmaceutical applications. The authors explain the theory behind the crucial concepts of molecular similarity and diversity, describe the challenging efforts to use chemoinformatics approaches to virtual and high-throughput screening, and illuminate the latest developments in multidimensional QSAR analysis. Other topics of interest include the use of partitioning algorithms and classification methods for analyzing large compound databases, screening sets, and virtual screening for active molecules; different approaches to target class-specific library design; and the generation of a novel class of molecular surface properties descriptors that can be readily calculated from 2D representations of molecular structures. Chemoinformatics: Concepts, Methods, and Tools for Drug Discovery illuminates the conceptual and methodological diversity of this rapidly evolving field and offers instructive examples of cutting-edge applications in the drug discovery process.
...a 'how-to' guide to chemoinformatics and how to use it in drug discovery...excellent reference material and is a worthwhile addition to the library of most computational chemists and to medical chemists. - Journal of Medicinal Chemistry
Molecular Similarity Measures Gerald M. Maggiora and Veerabahu Shanmugasundaram Evaluation of Molecular Similarity and Molecular Diversity Methods Using Biological Activity Data Peter Willett A Web-Based Chemoinformatics System for Drug Discovery Scott D. Bembenek, Brett A. Tounge, Steven J. Coats, and Charles H. Reynolds Application of Chemoinformatics to High Throughput Screening: Practical Considerations Christian N. Parker and Suzanne K. Schreyer Strategies for the Identification and Generation of Informative Compound Sets Michael S. Lajiness and Veerabahu Shanmugasundaram Methods for Applying the Quantitative Structure Activity Relationship Paradigm Emilio Xavier Esposito, Anton J. Hopfinger, and Jeffry D. Madura 3D-LogP: An Alignment-Free 3D Description of Local Lipophilicity for QSAR Studies Jerome Gomar, Elie Giraud, David Turner, Roger Lahana, and Pierre Alain Carrupt Derivation and Applications of Molecular Descriptors Based on Approximate Surface Area Paul Labute Cell-Based Partitioning Ling Xue, Florence L. Stahura, and Jurgen Bajorath Partitioning in Binary-Transformed Chemical Descriptor Spaces Jeffrey W. Godden and Jurgen Bajorath Comparison of Methods Based on Diversity and Similarity for Molecule Selection and the Analysis of Drug Discovery Data Raymond L. H. Lam and William J. Welch Using Recursive Partitioning Analysis to Evaluate Compound Selection Methods S. Stanley Young and Douglas M. Hawkins Designing Combinatorial Libraries Optimized on Multiple Objectives Valerie J. Gillet Approaches to Target Class Combinatorial Library Design Dora Schnur, Brett R. Beno, Andrew Good, and Andrew Tebben Simulated Annealing: An Effective Stochastic Optimization Approach to Computational Library Design Weifan Zheng Genetic Algorithms for Classification of Olfactory Stimulants Barry K. Lavine, Charles E. Davidson, Curt Breneman, and William Kaat How to Describe Chirality and Conformational Flexibility Gordon M. Crippen Novel Scoring Methods in Virtual Ligand Screening Daniel Pick Prediction of Drug-like Molecular Properties: Modeling Cytochrome P450 Interactions Mehran Jalaie, Rieko Arimoto, Eric Gifford, Sabine Schefzick, and Chris L. Waller Index
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