Ligand Similarity Complements Sequence, Physical Interaction, and Co-Expression for Gene Function Prediction.

by Matthew J O'Meara, Sara Ballouz, Brian K Shoichet, Jesse Gillis
Published 2016-01-01

Ligand pose and orientational sampling in molecular docking.

by Ryan G Coleman, Michael Carchia, Teague Sterling, John J Irwin, Brian K Shoichet
Published 2013-01-01

Roles for ordered and bulk solvent in ligand recognition and docking in two related cavities.

by Sarah Barelier, Sarah E Boyce, Inbar Fish, Marcus Fischer, David B Goodin, Brian K Shoichet
Published 2013-01-01

Reverse translation of adverse event reports paves the way for de-risking preclinical off-targets

by Mateusz Maciejewski, Eugen Lounkine, Steven Whitebread, Pierre Farmer, William DuMouchel, Brian K Shoichet, Laszlo Urban
Published 2017-08-01

Identification of Novel Smoothened Ligands Using Structure-Based Docking.

by Celine Lacroix, Inbar Fish, Hayarpi Torosyan, Pranavan Parathaman, John J Irwin, Brian K Shoichet, Stephane Angers
Published 2016-01-01

Far away from the lamppost.

by Tudor I Oprea, Lily Jan, Gary L Johnson, Bryan L Roth, Avi Ma'ayan, Stephan Schürer, Brian K Shoichet, Larry A Sklar, Michael T McManus
Published 2018-12-01

In silico molecular comparisons of C. elegans and mammalian pharmacology identify distinct targets that regulate feeding.

by George A Lemieux, Michael J Keiser, Maria F Sassano, Christian Laggner, Fahima Mayer, Roland J Bainton, Zena Werb, Bryan L Roth, Brian K Shoichet, Kaveh Ashrafi
Published 2013-11-01

Prediction of enzymatic pathways by integrative pathway mapping

by Sara Calhoun, Magdalena Korczynska, Daniel J Wichelecki, Brian San Francisco, Suwen Zhao, Dmitry A Rodionov, Matthew W Vetting, Nawar F Al-Obaidi, Henry Lin, Matthew J O'Meara, David A Scott, John H Morris, Daniel Russel, Steven C Almo, Andrei L Osterman, John A Gerlt, Matthew P Jacobson, Brian K Shoichet, Andrej Sali
Published 2018-01-01

In Vitro and In Vivo Characterization of the Alkaloid Nuciferine.

by Martilias S Farrell, John D McCorvy, Xi-Ping Huang, Daniel J Urban, Kate L White, Patrick M Giguere, Allison K Doak, Alison I Bernstein, Kristen A Stout, Su Mi Park, Ramona M Rodriguiz, Bradley W Gray, William S Hyatt, Andrew P Norwood, Kevin A Webster, Brenda M Gannon, Gary W Miller, Joseph H Porter, Brian K Shoichet, William E Fantegrossi, William C Wetsel, Bryan L Roth
Published 2016-01-01