Ligand pose and orientational sampling in molecular docking. by Ryan G Coleman, Michael Carchia, Teague Sterling, John J Irwin, Brian K Shoichet

Get full text

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

Get full text

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

Get full text

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

Get full text

Synthetic Ionizable Colloidal Drug Aggregates Enable Endosomal Disruption by Eric N. Donders, Kai V. Slaughter, Christian Dank, Ahil N. Ganesh, Brian K. Shoichet, Mark Lautens, Molly S. Shoichet

Get full text

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

Get full text

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

Get full text

Docking for EP4R antagonists active against inflammatory pain by Stefan Gahbauer, Chelsea DeLeon, Joao M. Braz, Veronica Craik, Hye Jin Kang, Xiaobo Wan, Xi-Ping Huang, Christian B. Billesbølle, Yongfeng Liu, Tao Che, Ishan Deshpande, Madison Jewell, Elissa A. Fink, Ivan S. Kondratov, Yurii S. Moroz, John J. Irwin, Allan I. Basbaum, Bryan L. Roth, Brian K. Shoichet

Get full text

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

Get full text

Proteomic and genetic analyses of influenza A viruses identify pan-viral host targets by Kelsey M. Haas, Michael J. McGregor, Mehdi Bouhaddou, Benjamin J. Polacco, Eun-Young Kim, Thong T. Nguyen, Billy W. Newton, Matthew Urbanowski, Heejin Kim, Michael A. P. Williams, Veronica V. Rezelj, Alexandra Hardy, Andrea Fossati, Erica J. Stevenson, Ellie Sukerman, Tiffany Kim, Sudhir Penugonda, Elena Moreno, Hannes Braberg, Yuan Zhou, Giorgi Metreveli, Bhavya Harjai, Tia A. Tummino, James E. Melnyk, Margaret Soucheray, Jyoti Batra, Lars Pache, Laura Martin-Sancho, Jared Carlson-Stevermer, Alexander S. Jureka, Christopher F. Basler, Kevan M. Shokat, Brian K. Shoichet, Leah P. Shriver, Jeffrey R. Johnson, Megan L. Shaw, Sumit K. Chanda, Dan M. Roden, Tonia C. Carter, Leah C. Kottyan, Rex L. Chisholm, Jennifer A. Pacheco, Maureen E. Smith, Steven J. Schrodi, Randy A. Albrecht, Marco Vignuzzi, Lorena Zuliani-Alvarez, Danielle L. Swaney, Manon Eckhardt, Steven M. Wolinsky, Kris M. White, Judd F. Hultquist, Robyn M. Kaake, Adolfo García-Sastre, Nevan J. Krogan

Get full text