By Rémy D. Hoffmann, Arnaud Gohier, Pavel Pospisil, Raimund Mannhold, Hugo Kubinyi, Gerd Folkers
Written for drug builders instead of computing device scientists, this monograph adopts a scientific method of mining scientifi c info assets, protecting all key steps in rational drug discovery, from compound screening to steer compound choice and custom-made medication. in actual fact divided into 4 sections, the 1st half discusses the several info assets to be had, either advertisement and non-commercial, whereas the following part seems on the function and price of information mining in drug discovery. The 3rd half compares the commonest purposes and techniques for polypharmacology, the place info mining can considerably improve the learn attempt. the ultimate portion of the e-book is dedicated to platforms biology techniques for compound trying out.
Throughout the booklet, commercial and educational drug discovery techniques are addressed, with individuals coming from either components, allowing an educated choice on while and which facts mining instruments to exploit for one's personal drug discovery project.
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Written for drug builders instead of machine scientists, this monograph adopts a scientific method of mining scientifi c facts assets, protecting all key steps in rational drug discovery, from compound screening to guide compound choice and custom-made drugs. sincerely divided into 4 sections, the 1st half discusses the several information assets on hand, either advertisement and non-commercial, whereas the following part appears to be like on the function and cost of information mining in drug discovery.
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Extra info for Data Mining in Drug Discovery
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The concept was demonstrated for natural products binding to both biosynthetic enzymes and therapeutic targets and may explain why natural compounds are abundant among existing drugs . 5 Chemogenomic Screening for Protein–Ligand Fingerprints In a recent report, Meslamani and Rognan describe a novel protein cavity kernel able to quantitatively measure the 3D similarity between two sc-PDB binding sites. A novel chemogenomic screening method based on a SVM was designed to browse the sc-PDB protein–ligand space and predict binary protein–ligand interactions from separate ligand and cavity ﬁngerprints.