Pharmit: interactive exploration of chemical space

por Sunseri, Jocelyn, Koes, David Ryan
Publicado 2016

Virtual Screening with Gnina 1.0

por Sunseri, Jocelyn, Koes, David Ryan
Publicado 2021

Small-molecule inhibitor starting points learned from protein–protein interaction inhibitor structure

por Koes, David Ryan, Camacho, Carlos J.
Publicado 2012

ZINCPharmer: pharmacophore search of the ZINC database

por Koes, David Ryan, Camacho, Carlos J.
Publicado 2012

PocketQuery: protein–protein interaction inhibitor starting points from protein–protein interaction structure

por Koes, David Ryan, Camacho, Carlos J.
Publicado 2012

Generating 3D molecules conditional on receptor binding sites with deep generative models

por Ragoza, Matthew, Masuda, Tomohide, Koes, David Ryan
Publicado 2022

CENsible: Interpretable Insights into Small-Molecule Binding with Context Explanation Networks

por Bhatt, Roshni, Koes, David Ryan, Durrant, Jacob D.
Publicado 2023

PLANTAIN: Diffusion-inspired Pose Score Minimization for Fast and Accurate Molecular Docking

por Brocidiacono, Michael, Popov, Konstantin I., Koes, David Ryan, Tropsha, Alexander
Publicado 2023

A Teach-Discover-Treat Application of ZincPharmer: An Online Interactive Pharmacophore Modeling and Virtual Screening Tool

por Koes, David Ryan, Pabon, Nicolas A., Deng, Xiaoyi, Phillips, Margaret A., Camacho, Carlos J.
Publicado 2015

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