An open-source drug discovery platform enables ultra-large virtual screens.

ABSTRACT: On average, an approved drug currently costs US$2-3 billion and takes more than 10 years to develop¹. In part, this is due to expensive and time-consuming wet-laboratory experiments, poor initial hit compounds and the high attrition rates in the (pre-)clinical phases. Structure-based virtual screening has the potential to mitigate these problems. With structure-based virtual screening, the quality of the hits improves with the number of compounds screened². However, despite the fact that large databases of compounds exist, the ability to carry out large-scale structure-based virtual screening on computer clusters in an accessible, efficient and flexible manner has remained difficult. Here we describe VirtualFlow, a highly automated and versatile open-source platform w

SUBMITTER: Gorgulla C 

PROVIDER: S-EPMC8352709 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature