Nature

Machine learning-based virtual screening and density functional theory characterisation of natural inhibitors targeting mutant PBP2x in Streptococcus pneumoniae

Bioassay data for the compounds active against S. pneumoniae were retrieved from the PubChem Bioassay database (AID 438298), comprising 36 active and 5 inactive compounds. To improve classification ...
Nature

Rapid traversal of vast chemical space using machine learning-guided docking screens

The accelerating growth of make-on-demand chemical libraries provides unprecedented opportunities to identify starting points for drug discovery with virtual screening. However, these ...
Technology Networks

Cloud Computing for Screening Data Analysis

Research teams leverage cloud computing HTS workflows to accelerate drug discovery, utilizing scalable screening analytics ...