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...
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...
: 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. ...
Dariusz Plewczynski, Michal Lazniewski, Marcin von...
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...
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...