Chemoinformatics and Computational Chemical Biology by Wendy A. Warr (auth.), Jürgen Bajorath (eds.)

By Wendy A. Warr (auth.), Jürgen Bajorath (eds.)

Over the prior years, the chem(o)informatics box has additional developed and new program parts have spread out, for instance, within the largely outlined zone of chemical biology. In Chemoinformatics and Computational Chemical Biology, best investigators assemble an in depth sequence of studies and strategies together with, between others, system-directed methods utilizing small molecules, the layout of target-focused compound libraries, the examine of molecular selectivity, and the systematic research of target-ligand interactions. moreover, the publication delves into similarity tools, computer studying, probabilistic methods, fragment-based equipment, in addition to subject matters that transcend the present chemoinformatics spectrum, akin to knowledge-based modeling of G protein-coupled receptor constructions and computational layout of siRNA libraries. As a quantity within the hugely winning equipment in Molecular Biology™ sequence, this assortment presents designated descriptions and implementation recommendation which are highly appropriate for uncomplicated researchers and practitioners during this hugely interdisciplinary learn and improvement sector. state-of-the-art and unambiguous, Chemoinformatics and Computational Chemical Biology serves as an amazing consultant for specialists and novices alike to this important and dynamic box of study.

Show description

Read or Download Chemoinformatics and Computational Chemical Biology PDF

Similar chemical books

Extra resources for Chemoinformatics and Computational Chemical Biology

Example text

And Gasteiger, J. (1996) Locating biologically 36 236. 237. 238. 239. 240. 241. 242. 243. 244. 245. 246. 247. 248. Warr active compounds in medium-sized heterogeneous datasets by topological autocorrelation vectors: dopamine and benzodiazepine agonists. J. Chem. Inf. Comput. Sci. 36, 1205–1213. Shneiderman, B. (1992) Tree visualization with tree-maps: 2-D space-filling approach. ACM Trans. Graph. 11, 92–99. , and Calvet, A. (2005) Molecular property eXplorer: a novel approach to visualizing SAR using tree-maps and heatmaps.

Model. 47, 47–58. Bemis, G. , and Murcko, M. A. (1996) The properties of known drugs. 1. Molecular frameworks. J. Med. Chem. 39, 2887–2893. Lipkus, A. , Lucas, K. , Funk, S. , Bartelt, W. , Schenck, R. , and Trippe, A. J. (2008) Structural diversity of 249. 250. 251. 252. 253. 254. 255. 256. 257. 258. 259. 260. organic chemistry. A scaffold analysis of the CAS Registry. J. Org. Chem. 73, 4443–4451. , Jenkins, J. , and Hamon, J. (2007) Clustering and rule-based classifications of chemical structures evaluated in the biological activity space.

Am. Chem. Soc. 119, 10509–10524. 34 Warr 185. Stouch, T. , Kenyon, J. , Johnson, S. , and Li, Y. (2003) In silico ADME/Tox: why models fail. J. -Aided Mol. Des. 17, 83–92. 186. Kubinyi, H. Why models fail. peid¼7a194d147-baa199-194b192d-a823-191fd117bf5301c (accessed September 22, 2009). 187. , and Golbraikh, A. (2007) Predictive QSAR modeling workflow, model applicability domains, and virtual screening. Curr. Pharm. Des. 13, 3494–3504. 188. Hawkins, D. M. (2003) The problem of overfitting. J. Chem.

Download PDF sample

Rated 4.37 of 5 – based on 41 votes