S3: Toward an automated computational platform to predict compound binding and toxicity
Toward an automated computational platform to predict compound binding and toxicity through specific protein targets
Agency for Science, Technology and Research, Singapore
Accurate prediction of in vivo organ-specific toxicities based on in vitro or in silico models remain very challenging. We have constructed an automated computational platform that allows automated docking of millions of ligands against hundreds of proteins that may be useful for binding and toxicity predictions. The utility of this platform has been evaluated on multiple human proteins. The predictive power of this computational platform are examined by in vitro assays through collaborations.