Asma Feriel Khoualdi

Evaluation of Physics-Based Pose Prediction and the Role of Receptor Flexibility in a Community Antiviral Blind Challenge

Abstract Prediction of protein–ligand binding modes is a key step in computer-aided drug design, since incorrect pose prediction inevitably limits the achievable accuracy of downstream physics-based affinity predictions. The ASAP-Polaris-OpenADMET antiviral competition was launch...