Conformer Generation for Structure-Based Drug Design: How Many and How Good?

por McNutt, Andrew T., Bisiriyu, Fatimah, Song, Sophia, Vyas, Ananya, Hutchison, Geoffrey R., Koes, David Ryan
Publicado 2023

GNINA 1.0: molecular docking with deep learning

por McNutt, Andrew T., Francoeur, Paul, Aggarwal, Rishal, Masuda, Tomohide, Meli, Rocco, Ragoza, Matthew, Sunseri, Jocelyn, Koes, David Ryan
Publicado 2021

Open Source Bayesian Models. 1. Application to ADME/Tox and Drug Discovery Datasets

por Clark, Alex M., Dole, Krishna, Coulon-Spektor, Anna, McNutt, Andrew, Grass, George, Freundlich, Joel S., Reynolds, Robert C., Ekins, Sean
Publicado 2015