Molecular Similarity in Drug Design

Molecular similarity searching is fast becoming a key tool in organic chemistry. In this book, the editor has brought together an international team of authors, each working at the forefront of this technology, providing a timely and concise overview of current research. The chapters focus principally on those methods which have reached sufficient maturity to be of immediate practical use in molecular design.

Defining molecular similarity and complementarity for drug design. 3D molecular similarity indices and their application in QSAR studies. The treatment of comformationally flexible molecules in similarity and complimentarity searching. Exploiting similarity between highly flexible and dissimilar molecular structures. Similarity-searching and clustering algorithms for processing databases of two-dimensional and three-dimensional chemical structures. Experiences with searching for molecular similarity in conformationally flexible 3D databases. Molecular surface comparisons. Neural networks in the search for similarity and structure-activity. Molecular similarity and complementarity based on the theory of atoms in molecules. Methods of molecular shape similarity and topological shape design. The application of molecular topology to drug design: topological descriptions of molecular shape. Comparative molecular field analysis (CoMFA). Index.