APPLICATIONS OF CHEMINFORMATICS IN PHARMACEUTICAL RESEARCH

CI as a discipline can look back over a 10+ year's history at BI in Germany. Aim of this chapter is to give a short overview over a number of important CI tools and systems that have been established over this period and that form the basis of our daily work. Subsequently, we show a number of t...

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Bibliographic Details
Published inChemoinformatics for Drug Discovery pp. 291 - 320
Main Authors Beck, Bernd, Bieler, Michael, Haebel, Peter, Teckentrup, Andreas, Weber, Alexander, Weskamp, Nils
Format Book Chapter
LanguageEnglish
Published Hoboken, NJ John Wiley & Sons, Inc 21.10.2013
Subjects
cheminformatics
combinatorial chemistry
data analysis
data mining
high‐throughput screening
molecular properties
QSAR
structure–activity relationships
virtual libraries
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Summary:CI as a discipline can look back over a 10+ year's history at BI in Germany. Aim of this chapter is to give a short overview over a number of important CI tools and systems that have been established over this period and that form the basis of our daily work. Subsequently, we show a number of typical work packages and different application examples for CI methods. Our intention is to show the broad range of topics and questions to which CI as a discipline can contribute in an industrial environment, to highlight obstacles, success factors and to point out future areas of development.
ISBN:1118139100
9781118139103
DOI:10.1002/9781118742785.ch13