Representation and manipulation of 2D molecular structures -- Representation and manipulation of 3D molecular structures -- Molecular descriptors -- Computational models -- Similarity methods -- Selecting diverse sets of compounds -- Analysis of high-throughput screening data -- Virtual screening -- Combinatorial chemistry and library design -- Appendix 1. Matrices, eigenvectors and eigenvalues -- Appendix 2. Conformation, energy calculations and energy surfaces.

"This text aims to provide a comprehensive introduction to the major techniques of chemoinformatics. The first part of the book deals with the representation of 2D and 3D molecular structures, the calculation of molecular descriptors and the construction of mathematical models. The second part describes other important topics including molecular similarity and diversity, the analysis of large data sets, virtual