soaPDB: a web application for searching the Protein Data Bank, organizing results, and receiving automatic email alerts

por Lesburg, Charles A., Duca, José S.
Publicado 2008

Hidden bias in the DUD-E dataset leads to misleading performance of deep learning in structure-based virtual screening

por Chen, Lieyang, Cruz, Anthony, Ramsey, Steven, Dickson, Callum J., Duca, Jose S., Hornak, Viktor, Koes, David R., Kurtzman, Tom
Publicado 2019

Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease

por Pavlova, Anna, Lynch, Diane L., Daidone, Isabella, Zanetti-Polzi, Laura, Smith, Micholas Dean, Chipot, Chris, Kneller, Daniel W., Kovalevsky, Andrey, Coates, Leighton, Golosov, Andrei A., Dickson, Callum J., Velez-Vega, Camilo, Duca, José S., Vermaas, Josh V., Pang, Yui Tik, Acharya, Atanu, Parks, Jerry M., Smith, Jeremy C., Gumbart, James C.
Publicado 2020