By Jean-Loup Faulon, Andreas Bender
Unlike within the similar quarter of bioinformatics, few books at present exist that record the innovations, instruments, and algorithms of chemoinformatics. Bringing jointly all over the world specialists within the box, the Handbook of Chemoinformatics Algorithms offers an summary of the most typical chemoinformatics algorithms in one source.
After a ancient point of view of the functions of algorithms and graph conception to chemical difficulties, the ebook provides algorithms for two-dimensional chemical buildings and 3-dimensional representations of molecules. It then makes a speciality of molecular descriptors, digital screening equipment, and quantitative structure–activity courting (QSAR) types, earlier than introducing algorithms to enumerate and pattern chemical constructions. The ebook additionally covers computer-aided molecular layout, response community new release, and open resource software program and database applied sciences. the remainder chapters describe recommendations constructed within the context of bioinformatics and computational biology and their strength purposes to chemical problems.
This guide provides a range of algorithms appropriate in perform, making the publication precious to these operating within the box. It deals an updated account of many algorithmic facets of chemoinformatics.