17 search results - page 2 / 4 » Reoptimization of MDL Keys for Use in Drug Discovery |
BMCBI
2008
13 years 5 months ago
2008
Background: A key goal of drug discovery is to increase the throughput of small molecule screens without sacrificing screening accuracy. High-throughput screening (HTS) in drug di...
BMCBI
2011
13 years 23 days ago
2011
Background: High-throughput screening (HTS) is a key part of the drug discovery process during which thousands of chemical compounds are screened and their activity levels measure...
JCC
2011
12 years 8 months ago
2011
: Molecular recognition plays a fundamental role in all biological processes, and that is why great efforts have been made to understand and predict protein–ligand interactions. ...
PKDD
2007
Springer
13 years 12 months ago
2007
Springer
Most knowledge discovery processes are biased since some part of the knowledge structure must be given before extraction. We propose a framework that avoids this bias by supporting...
JCAMD
2010
13 years 4 months ago
2010
When we build a predictive model of a drug property we rigorously assess its predictive accuracy, but we are rarely able to address the most important question, “How useful will...