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

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

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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

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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

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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

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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

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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

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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

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Cryo-EM structure of Alzheimer’s disease tau filaments with PET ligand MK-6240 by Peter Kunach, Jaime Vaquer-Alicea, Matthew S. Smith, Jim Monistrol, Robert Hopewell, Luc Moquin, Joseph Therriault, Cecile Tissot, Nesrine Rahmouni, Gassan Massarweh, Jean-Paul Soucy, Marie-Christine Guiot, Brian K. Shoichet, Pedro Rosa-Neto, Marc I. Diamond, Sarah H. Shahmoradian

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High-affinity agonists reveal recognition motifs for the MRGPRD GPCR by Chunyu Wang, Yongfeng Liu, Marion Lanier, Adam Yeager, Isha Singh, Ryan H. Gumpper, Brian E. Krumm, Chelsea DeLeon, Shicheng Zhang, Marcus Boehm, Richard Pittner, Alain Baron, Lisa Dvorak, Corinne Bacon, Brian K. Shoichet, Esther Martinborough, Jonathan F. Fay, Can Cao, Bryan L. Roth

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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

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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

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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

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Virtual library docking for cannabinoid-1 receptor agonists with reduced side effects by Tia A. Tummino, Christos Iliopoulos-Tsoutsouvas, Joao M. Braz, Evan S. O’Brien, Reed M. Stein, Veronica Craik, Ngan K. Tran, Suthakar Ganapathy, Fangyu Liu, Yuki Shiimura, Fei Tong, Thanh C. Ho, Dmytro S. Radchenko, Yurii S. Moroz, Sian Rodriguez Rosado, Karnika Bhardwaj, Jorge Benitez, Yongfeng Liu, Herthana Kandasamy, Claire Normand, Meriem Semache, Laurent Sabbagh, Isabella Glenn, John J. Irwin, Kaavya Krishna Kumar, Alexandros Makriyannis, Allan I. Basbaum, Brian K. Shoichet

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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

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