Evolutionary algorithms in molecular design / edited by David E. Clark.

Includes bibliographical references and index.

Evolutionary Algorithms in Molecular Design; Contents; 1 Introduction to Evolutionary Algorithms; 2 Small-molecule Geometry Optimization and Conformational Search; 3 Protein-Ligand Docking; 4 De Now Molecular Design; 5 Quantitative Structure- Activity Relationships; 6 Chemometrics; 7 Chemical Structure Handling; 8 Molecular Diversity Analysis and Combmatorial Library Design; 9 Evolutionary Algorithms in Crystallographic Applications; 10 Structure Determination by NMR Spectroscopy; 11 Protein Folding; 12 New Techniques and Future Directions.

When 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, soluti.

Print version record.