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Data Mining in Drug Discovery, 1st Edition by Rémy D. Hoffmann, Arnaud Gohier, Pavel Pospisil, Raimund

By Rémy D. Hoffmann, Arnaud Gohier, Pavel Pospisil, Raimund Mannhold, Hugo Kubinyi, Gerd Folkers

Written for drug builders instead of machine scientists, this monograph adopts a scientific method of mining scientifi c information resources, overlaying all key steps in rational drug discovery, from compound screening to steer compound choice and customized medication. truly divided into 4 sections, the 1st half discusses different information assets to be had, either advertisement and non-commercial, whereas the following part appears on the function and price of information mining in drug discovery. The 3rd half compares the most typical functions and methods for polypharmacology, the place info mining can considerably improve the learn attempt. the ultimate portion of the e-book is dedicated to platforms biology methods for compound trying out.
Throughout the booklet, business and educational drug discovery techniques are addressed, with individuals coming from either components, permitting an educated determination on whilst and which facts mining instruments to exploit for one's personal drug discovery project.

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Science, 311, 347–351. N. and Ramaswamy, S. (2007) Quality of protein crystal structures. Acta Crystallographica Section D, 63, 941–950. S. 0: a comprehensive resource for ‘omics’ research on drugs. Nucleic Acids Research, 39, D1035–D1041. Joachimiak, A. (2009) High-throughput crystallography for structural genomics. Current Opinion in Structural Biology, 19, 573–584. T. and Szyperski, T. (2010) Advances in protein NMR provided by the NIGMS Protein Structure Initiative: impact on drug discovery.

Journal of Chemical Information and Modeling, 50, 2029–2040. S. (2007) j23 24 j 1 Protein Structural Databases in Drug Discovery 54 55 56 57 58 59 60 61 62 Structure-based maximal affinity model predicts small-molecule druggability. Nature Biotechnology, 25, 71–75. W. (2005) Druggability indices for protein targets derived from NMR-based screening data. Journal of Medicinal Chemistry, 48, 2518–2525. A. (2009) Identifying and characterizing binding sites and assessing druggability. Journal of Chemical Information and Modeling, 49, 377–389.

For example, if a cell-based screen reveals that a new compound inhibits apoptosis, then one might seek similar compounds that bind apoptosis-related proteins and thus hypothesize that the new compound also binds one of these targets. Similarly, if one is prioritizing several lead compounds for further development, the observation that one lead is similar to a published compound known to bind a different target might lead one to reduce its priority to minimize off-target effects. In another scenario, marking all the proteins in a defined signaling pathway according to which ones are already targeted by FDA-approved drugs might lead to suggestions for a multidrug therapy to maximally suppress signaling.

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