Data Mining in Drug Discovery 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 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.

Show description

Read or Download Data Mining in Drug Discovery PDF

Similar medical ebooks books

Turbomachinery design and theory

No description to be had

Critical Care Nephrology

Internists, surgeons, severe care physicians and nephrologists all deal with severely sick sufferers with renal failure and the a number of method organ disorder syndrome. A finished assessment of the state-of-the-art of this subject is easily wanted either in educational and scientific medication, and important Care Nephrology fulfils this desire.

Data Mining in Drug Discovery

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.

Assembly Instructions for Polypeptide Models. Academic Press/Molecular Design Inc. Precision Molecular Models

Meeting directions for Polypeptide types presents meeting methods for? polypeptide chains and for modeling the ? -helix and the parallel and antiparallel ? -pleated sheets. this article is split into 9 chapters and begins with a short creation to the elemental unit of polypeptide or protein constitution, that's the amino acid.

Extra info for Data Mining in Drug Discovery

Sample text

2003) Structure of the Escherichia coli ribosomal termination complex with release factor 2. Nature, 421, 90–94. , and Laufer, J. (1992) Description of several chemical structure file formats used by computer programs developed at Molecular Design Limited. Journal of Chemical Information and Computer Sciences, 32, 244–255. D. (1997) Macromolecular crystallographic information file. Methods in Enzymology, 277, 571–590. M. (2005) PDBML: the representation of archival macromolecular structure data in XML.

2009) Identifying and characterizing binding sites and assessing druggability. Journal of Chemical Information and Modeling, 49, 377–389. Schmidtke, P. and Barril, X. (2010) Understanding and predicting druggability: a high-throughput method for detection of drug binding sites. Journal of Medicinal Chemistry, 53, 5858–5867. Huang, N. P. (2010) Binding-site assessment by virtual fragment screening. PLoS One, 5, e10109. , and Rognan, D. (2008) A simple and fuzzy method to align and compare druggable ligand-binding sites.

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 [69]. 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.

Download PDF sample

Rated 4.45 of 5 – based on 9 votes