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: Virtual or in silico ligand screening combined with other computational methods is one of the most promising methods to search for new lead compounds, thereby greatly ...
Tania Pencheva, David Lagorce, Ilza Pajeva, Bruno ...
The pharmaceutical industry is facing an ever-increasing demand to discover novel drugs that are more effective and safer than existing ones. The industry faces huge problem in im...
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...