Authors: Lewis, Richard; Ertl, Peter; Jacoby, Edgar; Tintelnot-Blomley, Marina; Gedeck, Peter; Wolf, Romain M.; Peitsch, Manuel C.

Source: CHIMIA International Journal for Chemistry, Volume 59, Numbers 7-8, July 2005 , pp. 545-549(5)

Publisher: Swiss Chemical Society

Abstract:

Computational approaches have become an integral part of modern drug discovery and medicinal chemistry. These approaches can be roughly classified into data/information mining (or filtering) and modelling/simulation methods. Taken together, they represent an ever growing source of hypotheses used to guide experimental approaches and hence drug discovery decisions. Therefore, it is not only important to optimally understand and apply existing methods, but also invest in the development of new algorithms to further improve our selection of drug candidate. The present contribution will describe a few approaches which have become routine at Novartis.

Keywords: COMPUTATIONAL CHEMISTRY; IN SILICO SCREENING; MOLECULAR INFORMATICS; QSAR; STRUCTURE-BASED DRUG DESIGN

Document Type: Research article

DOI: http://dx.doi.org/10.2533/000942905777676155

Publication date: 2005-07-01

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• International Journal for Chemistry and Official Membership Journal of the Swiss Chemical Society (SCS) and its Divisions
  
  CHIMIA, a scientific journal for chemistry in the broadest sense, is published 10 times a year and covers the interests of a wide and diverse readership. Contributions from all fields of chemistry and related areas are considered for publication in the form of Review Articles and Notes. A characteristic feature of CHIMIA are the thematic issues, each devoted to an area of great current significance.

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