We will present case studies from hit identification to lead optimization, to illustrate how new physics-based and machine learning computer-aided drug design technologies can help advance and accelerate drug discovery projects. These case studies include uses of core-hopping free energy perturbation (FEP), to rapidly discover multiple novel picoMolar hit series; convolutional deep neural network based approaches to solve a series-specific efflux problem; FEP solubility calculations to ameliorate solubility liabilities; and FEP to achieve selectivity against highly similar off-target proteins.<br/>

Discovery of potent hits and solving ADME challenges with free energy perturbation and deep learning

2019 Fall National Meeting

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.