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

By Andrew R. Leach, V. J. Gillet

This booklet goals to supply an creation to the key suggestions of chemoinformatics. it's the first textual content written in particular for this box. the 1st a part of the ebook bargains with the illustration of second and 3D molecular constructions, the calculation of molecular descriptors and the development of mathematical versions. 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. easy illustrative examples are used all through to demonstrate key innovations, supplemented with case reviews from the literature.

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1988; Zass 1990; Parkar and Parkin 1999; Hendrickson and Zhang 2000]. In addition to the major efforts expended implementing and populating reaction databases a number of research groups continue to investigate novel computational algorithms both for the representation of chemical reactions and as aids to assist in the design of chemical syntheses. 6. THE REPRESENTATION OF PATENTS AND PATENT DATABASES The patent system confers a period of exclusivity and protection for a novel, useful and non-obvious invention in exchange for its disclosure in the form of a patent specification.

The earliest 3D database systems thus contained just one conformation for each molecule. Whilst this represented a significant advance, the limitations of using a single conformation were widely recognised. One way to deal with this problem is to modify the conformation at search time. This is usually achieved by “tweaking” the conformation. Given a set of distance constraints between pairs of atoms it is possible to calculate the values that the torsion angles of the intervening rotatable bonds should adopt in order to enable the constraints to be satisfied [Shenkin et al.

The key difference between the 2D and 3D searches is that in the former the only edges in the molecular graph are those between atoms that are formally bonded together. By contrast, in the corresponding 3D graph there is an edge between all pairs of atoms in the molecule; the value associated with each edge is the appropriate interatomic distance. Thus a 3D graph represents the topography of a molecule. The query is often specified in terms of distance ranges; should the distance in the database conformation fall within the bounds of these ranges then that would be counted as a potential match.

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