cheminformatics

Known as: chemical informatics 
 
National Institutes of Health

Papers overview

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2013
2013
We are perhaps at a turning point for making cheminformatics accessible to scientists who are not computational chemists. The… (More)
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2011
2011
High-throughput screening is an increasingly popular approach to finding biologically active compounds. However, screening hit… (More)
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2010
2010
Drug-induced liver injury is one of the main causes of drug attrition. The ability to predict the liver effects of drug… (More)
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Review
2010
Review
2010
As high-throughput screening matures as a discipline, cheminformatics is playing an increasingly important role in selecting new… (More)
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2010
2010
Cheminformatics is at a turning point, the pharmaceutical industry benefits from using the various methods developed over the… (More)
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Highly Cited
2008
Highly Cited
2008
BACKGROUND Scripting languages such as Python are ideally suited to common programming tasks in cheminformatics such as data… (More)
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2008
2008
BACKGROUND Open Source cheminformatics toolkits such as OpenBabel, the CDK and the RDKit share the same core functionality but… (More)
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2004
2004
A cheminformatics method is described for classification, and biophysical examination, of individual molecules. A novel molecular… (More)
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Highly Cited
2003
Highly Cited
2003
  • Peter Ertl
  • Journal of Chemical Information and Computer…
  • 2003
A large set of more than 3 million molecules was processed to find all the organic substituents contained in the set and to… (More)
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Review
2001
Review
2001
Cheminformatics is a tool that aims at facilitating the decision-making process across various preclinical stages of drug… (More)
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