Evolutionary Algorithms in Molecular Design
This book highlights the versatility of evolutionary algorithms in areas of relevance to molecular design with a particular focus on drug design. The authors, all of whom are experts in their field, discuss the application of these computational methods to a wide range of research problems including conformational analysis, chemometrics and quantitative structure-activity relationships, de novo molecular design, chemical structure handling, combinatorial library design, and the study of protein folding. In addition, the use of evolutionary algorithms in the determination of structures by X-ray crystallography and NMR spectroscopy is also covered.
These state-of-the-art reviews, together with a discussion of new techniques and future developments in the field, make this book a truly valuable and highly up-to-date resource for anyone engaged in the application or development of computer-assisted methods in scientific research.
Small-molecule Geometry Optimization and Conformational Search
De Novo Molecular Design
Quantitative Structure-Activity Relationships
Chemical Structure Handling
Molecular Diversity Analysis and Combinatorial Library Design
Evolutionary Algorithms in Crystallographic Applications
Structure Determination by NMR Spectroscopy
New Techniques and Future Directions