An Introduction to Chemoinformatics by Andrew R. Leach,V.J. Gillet

By Andrew R. Leach,V.J. Gillet

This publication goals to supply an creation to the main options of chemoinformatics. it's the first textual content written particularly for this box. the 1st a part of the ebook bargains with the illustration of 2nd and 3D molecular constructions, the calculation of molecular descriptors and the development of mathematical types. the second one half describes different vital themes together with molecular similarity and variety, the research of enormous info units, digital screening, and library layout. basic illustrative examples are used all through to demonstrate key recommendations, supplemented with case experiences from the literature.

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