Chemoinformatics is key to the management and analysis of the vast quantities of data generated by techniques such as combinatorial chemistry and high-throughput screening. Chemoniformatics draws upon techniques from many disciplines including computational chemistry, computer science, mathematics and data visualization.
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 screening, and library design. Simple illustrative examples are used throughout to illustrate key concepts, supplemented with case studies from the literature.