05567nam 2200661Ia 450 991014412680332120170809175401.01-283-37033-697866133703343-527-61316-13-527-61317-X(CKB)1000000000554890(EBL)481387(OCoLC)310354009(SSID)ssj0000151511(PQKBManifestationID)11161090(PQKBTitleCode)TC0000151511(PQKBWorkID)10317628(PQKB)10711848(MiAaPQ)EBC481387(EXLCZ)99100000000055489020011030d2000 uy 0engur|n|---|||||txtccrEvolutionary algorithms in molecular design[electronic resource] /edited by David E. ClarkWeinheim ;New York Wiley-VCHc20001 online resource (294 p.)Methods and principles in medicinal chemistry ;v. 8Description based upon print version of record.3-527-30155-0 Includes bibliographical references and index.Evolutionary Algorithms in Molecular Design; Contents; 1 Introduction to Evolutionary Algorithms; 1.1 History and Biological Motivation; 1.2 Descriptive Comparison of Algorithms; 1.2.1 Representation; 1.2.2 Evolotionary Operators; 1.2.3 Selection and the Next Generation; 1.2.4 Self-Adaptation and Learning-Rule Methods; 1.3 Implementation Issues and Representative Applications of EAs in Drug Design; 1.3.1 Problem-Adapted EA Features; 1.3.2 Problem Suitability for EA Implementation; 1.3.3 EA Combination Methods; 1.4 Conclusions; 2 Small-molecule Geometry Optimization and Conformational Search2.1 Introduction2.2 Evolutionary Algorithms; 2.2.1 Diversity; 2.2.2 Creation of New Solutions; 2.2.3 Constraint Satisfaction; 2.3 Technical Aspects of Method Comparisons; 2.4 Traditional Methods for Structure Optimization; 2.5 Evolutionary Methods for Structure Optimization; 2.5.1 Satisfying Constraints from Experiments; 2.5.2 Energy Minimization; 2.6 Discussion; 2.7 Conclusions; 3 Protein-Ligand Docking; 3.1 Molecular Structure and Medicine; 3.2 Computational Protein-Ligand Docking; 3.2.1 Scoring Functions; 3.2.2 Level of Allowed Molecular Flexibility3.2.3 Testing and Evaluating Docking Methods3.3 Evolutionary Algorithms for Protein-Ligand Docking; 3.4 Published Methods; 3.5 Representation of the Genome; 3.6 Hybrid Evolutionary Algorithms; 3.7 Conclusions; 4 De Now Molecular Design; 4.1 Introduction; 4.2 Overview of a Genetic Algorithm; 4.3 Defining the Constraints; 4.4 Applications of EAs to De Novo Design; 4.5 Applications of EAs to Pharmacophore Mapping; 4.6 Applications of EAs to Receptor Modeling; 4.7 Discussion; 4.8 Conclusions; 5 Quantitative Structure- Activity Relationships; 5.1 Introduction; 5.2 Key Tasks in QSAR Development5.2.1 Descriptor Tabulation5.2.2 Feature Selection; 5.2.3 Model Construction; 5.2.4 Model Validation; 5.3 Availability of GA Programs; 5.4 Applications of GAs in QSAR; 5.4.1 GA-MLR Approach; 5.4.2 GA-PLS; 5.4.3 GA-NN; 5.4.4 Chance Correlation; 5.5 Discussion; 6 Chemometrics; 6.1 Introduction; 6.2 Parameter Estimation; 6.2.1 Curve Fitting; 6.2.2 Nonlinear Modeling; 6.2.3 Neural Networks; 6.3 Subset Selection; 6.3.1 Feature Selection; 6.3.2 Object Selection; 6.4 Miscellaneous; 6.4.1 Clustering and Classification; 6.5 Discussion; 7 Chemical Structure Handling; 7.1 Introduction7.2 Representation and Searching of Chemical Structures7.3 Processing of 2-D Chemical Graphs; 7.4 Processing of 3-D Chemical Graphs; 7.4.1 Flexible 3-D Substructure Searching; 7.4.2 Identification of Common Structural Features in Sets of Ligands; 7.5 Field-Based Similarity Searching; 7.6 Generation of Molecular Alignments; 7.7 Conclusions; 8 Molecular Diversity Analysis and Combmatorial Library Design; 8.1 Introduction; 8.2 The Diversity of Genotypes: The Space of Chemistry; 8.3 The Diversity of Phenotypes: The Property Space; 8.4 Diversity and Distance Calculation8.5 Connecting the Structure and the Property Space: Evolutionary AlgorithmsWhen trying to find new methods and problem-solving strategies for their research, scientists often turn to nature for inspiration. An excellent example of this is the application of Darwin's Theory of Evolution, particularly the notion of the 'survival of the fittest', in computer programs designed to search for optimal solutions to many kinds of problems. These 'evolutionary algorithms' start from a population of possible solutions to a given problem and, by applying evolutionary principles, evolve successive generations with improved characteristics until an optimal, or near-optimal, solutiMethods and principles in medicinal chemistry ;v. 8.DrugsDesignMathematical modelsEvolutionary computationEvolutionary programming (Computer science)Electronic books.DrugsDesignMathematical models.Evolutionary computation.Evolutionary programming (Computer science)615.1900285Clark David E.1966-945456MiAaPQMiAaPQMiAaPQBOOK9910144126803321Evolutionary algorithms in molecular design2134479UNINA