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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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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Abstract 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.
AbstractList 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.
Author Beck, Bernd
Weskamp, Nils
Weber, Alexander
Teckentrup, Andreas
Bieler, Michael
Haebel, Peter
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  surname: Weber
  fullname: Weber, Alexander
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  givenname: Nils
  surname: Weskamp
  fullname: Weskamp, Nils
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SubjectTerms cheminformatics
combinatorial chemistry
data analysis
data mining
high‐throughput screening
molecular properties
QSAR
structure–activity relationships
virtual libraries
Title APPLICATIONS OF CHEMINFORMATICS IN PHARMACEUTICAL RESEARCH
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