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

Leveraging viral genome sequences and machine learning models for identification of potentially selective antiviral agents

Viral genome sequencing provides valuable information for antiviral development, yet its integration with machine learning for virtual screening remains underexplored. To bridge this gap, viral genome ...
Technology Networks

Cloud Computing for Screening Data Analysis

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