Brian K Shoichet (Brian Shoichet)

Publication Activity (10 Years)

Years Active: 2016-2024
Publications (10 Years): 99

Top Topics

Molecular Dynamics Simulations

Respiratory Syndrome Coronavirus

Protein Protein

Top Venues

Science (New York, N.Y.)

Journal of medicinal chemistry

bioRxiv : the preprint server for biology

Nature chemical biology

This page only lists publications with an associated author ORCID identifier.

Publications

Jiankun Lyu, Nicholas J Kapolka, Ryan Gumpper, Assaf Alon, Liang Wang, Manish Kumar Jain, Ximena Barros-Álvarez, Kensuke Sakamoto, Yoojoong Kim, Jeffrey F DiBerto, Kuglae Kim, Isabella S Glenn, Tia A Tummino, Sijie Huang, John J Irwin, Olga O Tarkhanova, Yurii S Moroz, Georgios Skiniotis, Andrew C Kruse, Brian K Shoichet, Bryan L Roth
AlphaFold2 structures guide prospective ligand discovery. Science (New York, N.Y.) 384 (6702) (2024)
Benjamin J Polacco, Braden T Lobingier, Emily E Blythe, Nohely Abreu, Prachi Khare, Matthew K Howard, Alberto J Gonzalez-Hernandez, Jiewei Xu, Qiongyu Li, Brandon Novy, Zun Zar Chi Naing, Brian K Shoichet, Willow Coyote-Maestas, Joshua Levitz, Nevan J Krogan, Mark Von Zastrow, Ruth Hüttenhain
Profiling the proximal proteome of the activated μ-opioid receptor. Nature chemical biology 20 (9) (2024)
Jiankun Lyu, Nicholas J Kapolka, Ryan Gumpper, Assaf Alon, Liang Wang, Manish Kumar Jain, Ximena Barros-Álvarez, Kensuke Sakamoto, Yoojoong Kim, Jeffrey F DiBerto, Kuglae Kim, Isabella S Glenn, Tia A Tummino, Sijie Huang, John J Irwin, Olga O Tarkhanova, Yurii S Moroz, Georgios Skiniotis, Andrew C Kruse, Brian K Shoichet, Bryan L Roth
AlphaFold2 structures guide prospective ligand discovery. Science (New York, N.Y.) 384 (6702) (2024)
Benjamin J Polacco, Braden T Lobingier, Emily E Blythe, Nohely Abreu, Prachi Khare, Matthew K Howard, Alberto J Gonzalez-Hernandez, Jiewei Xu, Qiongyu Li, Brandon Novy, Zun Zar Chi Naing, Brian K Shoichet, Willow Coyote-Maestas, Joshua Levitz, Nevan J Krogan, Mark Von Zastrow, Ruth Hüttenhain
Profiling the proximal proteome of the activated μ-opioid receptor. Nature chemical biology (2024)
Matthew S Smith, Ian S Knight, Rian C Kormos, Joseph G Pepe, Peter Kunach, Marc I Diamond, Sarah H Shahmoradian, John J Irwin, William F DeGrado, Brian K Shoichet
Docking for Molecules That Bind in a Symmetric Stack with SymDOCK. Journal of chemical information and modeling 64 (2) (2024)
Shannon T Smith, Jackson B Cassada, Lukas Von Bredow, Kevin Erreger, Emma M Webb, Trevor A Trombley, Jacob J Kalbfleisch, Brian J Bender, Irene Zagol-Ikapitte, Valerie M Kramlinger, Jacob L Bouchard, Sidnee G Mitchell, Maik Tretbar, Brian K Shoichet, Dennis C Liotta, Jens Meiler, Heidi E Hamm
Discovery of Protease-Activated Receptor 4 (PAR4)-Tethered Ligand Antagonists Using Ultralarge Virtual Screening. ACS pharmacology & translational science 7 (4) (2024)
Rahul K Suryawanshi, Priyadarshini Jaishankar, Galen J Correy, Moira M Rachman, Patrick C O'Leary, Taha Y Taha, Francisco J Zapatero-Belinchón, Maria McCavitt-Malvido, Yagmur Umay Doruk, Maisie G V Stevens, Morgan E Diolati, Manasi P Jogalekar, Alicia L Richards, Mauricio Montano, Julia Rosecrans, Michael A Matthay, Takaya Togo, Ryan L Gonciarz, Saumya Gopalkrishnan, R Jeffrey Neitz, Nevan J Krogan, Danielle L Swaney, Brian K Shoichet, Melanie M Ott, Adam R Renslo, Alan Ashworth, Brian K Shoichet
The Mac1 ADP-ribosylhydrolase is a Therapeutic Target for SARS-CoV-2. bioRxiv : the preprint server for biology (2024)
Jiankun Lyu, Nicholas J Kapolka, Ryan Gumpper, Assaf Alon, Liang Wang, Manish Kumar Jain, Ximena Barros-Álvarez, Kensuke Sakamoto, Yoojoong Kim, Jeffrey F DiBerto, Kuglae Kim, Isabella S Glenn, Tia A Tummino, Sijie Huang, John J Irwin, Olga O Tarkhanova, Yurii S Moroz, Georgios Skiniotis, Andrew C Kruse, Brian K Shoichet, Bryan L Roth
AlphaFold2 structures guide prospective ligand discovery. Science (New York, N.Y.) 384 (6702) (2024)
Matthew S Smith, Ian S Knight, Rian C Kormos, Joseph G Pepe, Peter Kunach, Marc I Diamond, Sarah H Shahmoradian, John J Irwin, William F DeGrado, Brian K Shoichet
Docking for Molecules That Bind in a Symmetric Stack with SymDOCK. Journal of chemical information and modeling 64 (2) (2024)
Matthew S Smith, Ian S Knight, Rian C Kormos, Joseph G Pepe, Peter Kunach, Marc I Diamond, Sarah H Shahmoradian, John J Irwin, William F DeGrado, Brian K Shoichet
Docking for Molecules That Bind in a Symmetric Stack with SymDOCK. Journal of chemical information and modeling (2024)
Isabella S Glenn, Lauren N Hall, Mir Mubashir Khalid, Melanie Ott, Brian K Shoichet
Colloidal Aggregation Confounds Cell-Based Covid-19 Antiviral Screens. Journal of medicinal chemistry 67 (12) (2024)
Yujin Wu, Fangyu Liu, Isabella Glenn, Karla Fonseca-Valencia, Lu Paris, Yuyue Xiong, Steven V Jerome, Charles L Brooks Iii, Brian K Shoichet
Identifying Artifacts from Large Library Docking. Journal of medicinal chemistry (2024)
Jiankun Lyu, Nicholas J Kapolka, Ryan Gumpper, Assaf Alon, Liang Wang, Manish Kumar Jain, Ximena Barros-Álvarez, Kensuke Sakamoto, Yoojoong Kim, Jeffrey F DiBerto, Kuglae Kim, Isabella S Glenn, Tia A Tummino, Sijie Huang, John J Irwin, Olga O Tarkhanova, Yurii S Moroz, Georgios Skiniotis, Andrew C Kruse, Brian K Shoichet, Bryan L Roth
AlphaFold2 structures guide prospective ligand discovery. Science (New York, N.Y.) 384 (6702) (2024)
Matthew S Smith, Ian S Knight, Rian C Kormos, Joseph G Pepe, Peter Kunach, Marc I Diamond, Sarah H Shahmoradian, John J Irwin, William F DeGrado, Brian K Shoichet
Docking for Molecules That Bind in a Symmetric Stack with SymDOCK. Journal of chemical information and modeling 64 (2) (2024)
Benjamin J Polacco, Braden T Lobingier, Emily E Blythe, Nohely Abreu, Prachi Khare, Matthew K Howard, Alberto J Gonzalez-Hernandez, Jiewei Xu, Qiongyu Li, Brandon Novy, Zun Zar Chi Naing, Brian K Shoichet, Willow Coyote-Maestas, Joshua Levitz, Nevan J Krogan, Mark Von Zastrow, Ruth Hüttenhain
Profiling the proximal proteome of the activated μ-opioid receptor. Nature chemical biology 20 (9) (2024)
Tia A Tummino, Christos Illiopoulis-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, Yong-Feng 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
Large library docking for cannabinoid-1 receptor agonists with reduced side effects. bioRxiv : the preprint server for biology (2024)
Isabella S Glenn, Lauren N Hall, Mir Mubashir Khalid, Melanie Ott, Brian K Shoichet
Colloidal Aggregation Confounds Cell-Based Covid-19 Antiviral Screens. Journal of medicinal chemistry (2024)
Tia A Tummino, Christos Illiopoulis-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, Yong-Feng 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
Large library docking for cannabinoid-1 receptor agonists with reduced side effects. bioRxiv : the preprint server for biology (2024)
Rahul K Suryawanshi, Priyadarshini Jaishankar, Galen J Correy, Moira M Rachman, Patrick C O'Leary, Taha Y Taha, Francisco J Zapatero-Belinchón, Maria McCavitt-Malvido, Yagmur Umay Doruk, Maisie G V Stevens, Morgan E Diolati, Manasi P Jogalekar, Alicia L Richards, Mauricio Montano, Julia Rosecrans, Michael A Matthay, Takaya Togo, Ryan L Gonciarz, Saumya Gopalkrishnan, R Jeffrey Neitz, Nevan J Krogan, Danielle L Swaney, Brian K Shoichet, Melanie M Ott, Adam R Renslo, Alan Ashworth, Brian K Shoichet
The Mac1 ADP-ribosylhydrolase is a Therapeutic Target for SARS-CoV-2. bioRxiv : the preprint server for biology (2024)
Tia A Tummino, Christos Illiopoulis-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, Yong-Feng 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
Large library docking for cannabinoid-1 receptor agonists with reduced side effects. bioRxiv : the preprint server for biology (2024)
Benjamin J Polacco, Braden T Lobingier, Emily E Blythe, Nohely Abreu, Prachi Khare, Matthew K Howard, Alberto J Gonzalez-Hernandez, Jiewei Xu, Qiongyu Li, Brandon Novy, Zun Zar Chi Naing, Brian K Shoichet, Willow Coyote-Maestas, Joshua Levitz, Nevan J Krogan, Mark Von Zastrow, Ruth Hüttenhain
Profiling the proximal proteome of the activated μ-opioid receptor. Nature chemical biology 20 (9) (2024)
Jiankun Lyu, Nicholas J Kapolka, Ryan Gumpper, Assaf Alon, Liang Wang, Manish Kumar Jain, Ximena Barros-Álvarez, Kensuke Sakamoto, Yoojoong Kim, Jeffrey F DiBerto, Kuglae Kim, Isabella S Glenn, Tia A Tummino, Sijie Huang, John J Irwin, Olga O Tarkhanova, Yurii S Moroz, Georgios Skiniotis, Andrew C Kruse, Brian K Shoichet, Bryan L Roth
AlphaFold2 structures guide prospective ligand discovery. Science (New York, N.Y.) (2024)
Benjamin J Polacco, Braden T Lobingier, Emily E Blythe, Nohely Abreu, Prachi Khare, Matthew K Howard, Alberto J Gonzalez-Hernandez, Jiewei Xu, Qiongyu Li, Brandon Novy, Zun Zar Chi Naing, Brian K Shoichet, Willow Coyote-Maestas, Joshua Levitz, Nevan J Krogan, Mark Von Zastrow, Ruth Hüttenhain
Profiling the proximal proteome of the activated μ-opioid receptor. Nature chemical biology (2024)
Benjamin J Polacco, Braden T Lobingier, Emily E Blythe, Nohely Abreu, Prachi Khare, Matthew K Howard, Alberto J Gonzalez-Hernandez, Jiewei Xu, Qiongyu Li, Brandon Novy, Zun Zar Chi Naing, Brian K Shoichet, Willow Coyote-Maestas, Joshua Levitz, Nevan J Krogan, Mark Von Zastrow, Ruth Hüttenhain
Profiling the proximal proteome of the activated μ-opioid receptor. Nature chemical biology 20 (9) (2024)
Jiankun Lyu, Nicholas J Kapolka, Ryan Gumpper, Assaf Alon, Liang Wang, Manish Kumar Jain, Ximena Barros-Álvarez, Kensuke Sakamoto, Yoojoong Kim, Jeffrey F DiBerto, Kuglae Kim, Isabella S Glenn, Tia A Tummino, Sijie Huang, John J Irwin, Olga O Tarkhanova, Yurii S Moroz, Georgios Skiniotis, Andrew C Kruse, Brian K Shoichet, Bryan L Roth
AlphaFold2 structures guide prospective ligand discovery. Science (New York, N.Y.) 384 (6702) (2024)
Isabella S Glenn, Lauren N Hall, Mir Mubashir Khalid, Melanie Ott, Brian K Shoichet
Colloidal Aggregation Confounds Cell-Based Covid-19 Antiviral Screens. Journal of medicinal chemistry 67 (12) (2024)
Tia A Tummino, Christos Illiopoulis-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, Yong-Feng 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
Large library docking for cannabinoid-1 receptor agonists with reduced side effects. bioRxiv : the preprint server for biology (2024)
Tia A Tummino, Christos Illiopoulis-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, Yong-Feng 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
Large library docking for cannabinoid-1 receptor agonists with reduced side effects. bioRxiv : the preprint server for biology (2024)
Galen J Correy, Moira M Rachman, Takaya Togo, Stefan Gahbauer, Yagmur Umay Doruk, Maisie G V Stevens, Priyadarshini Jaishankar, Brian Kelley, Brian Goldman, Molly Schmidt, Trevor Kramer, Alan Ashworth, Patrick F Riley, Brian K Shoichet, Adam R Renslo, W Patrick Walters, Brian K Shoichet
Extensive exploration of structure activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment merging and active learning. bioRxiv : the preprint server for biology (2024)
Tia A Tummino, Christos Illiopoulis-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, Yong-Feng 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
Large library docking for cannabinoid-1 receptor agonists with reduced side effects. bioRxiv : the preprint server for biology (2024)
Matthew S Smith, Ian S Knight, Rian C Kormos, Joseph G Pepe, Peter Kunach, Marc I Diamond, Sarah H Shahmoradian, John J Irwin, William F DeGrado, Brian K Shoichet
Docking for Molecules That Bind in a Symmetric Stack with SymDOCK. Journal of chemical information and modeling 64 (2) (2024)
Matthew S Smith, Ian S Knight, Rian C Kormos, Joseph G Pepe, Peter Kunach, Marc I Diamond, Sarah H Shahmoradian, John J Irwin, William F DeGrado, Brian K Shoichet
Docking for Molecules That Bind in a Symmetric Stack with SymDOCK. Journal of chemical information and modeling 64 (2) (2024)
Matthew S Smith, Ian S Knight, Rian C Kormos, Joseph G Pepe, Peter Kunach, Marc I Diamond, Sarah H Shahmoradian, John J Irwin, William F DeGrado, Brian K Shoichet
Docking for Molecules That Bind in a Symmetric Stack with SymDOCK. Journal of chemical information and modeling (2024)
Jiankun Lyu, Nicholas J Kapolka, Ryan Gumpper, Assaf Alon, Liang Wang, Manish Kumar Jain, Ximena Barros-Álvarez, Kensuke Sakamoto, Yoojoong Kim, Jeffrey F DiBerto, Kuglae Kim, Isabella S Glenn, Tia A Tummino, Sijie Huang, John J Irwin, Olga O Tarkhanova, Yurii S Moroz, Georgios Skiniotis, Andrew C Kruse, Brian K Shoichet, Bryan L Roth
AlphaFold2 structures guide prospective ligand discovery. Science (New York, N.Y.) 384 (6702) (2024)
Shannon T Smith, Jackson B Cassada, Lukas Von Bredow, Kevin Erreger, Emma M Webb, Trevor A Trombley, Jacob J Kalbfleisch, Brian J Bender, Irene Zagol-Ikapitte, Valerie M Kramlinger, Jacob L Bouchard, Sidnee G Mitchell, Maik Tretbar, Brian K Shoichet, Dennis C Liotta, Jens Meiler, Heidi E Hamm
Discovery of Protease-Activated Receptor 4 (PAR4)-Tethered Ligand Antagonists Using Ultralarge Virtual Screening. ACS pharmacology & translational science 7 (4) (2024)
Jiankun Lyu, Nicholas J Kapolka, Ryan Gumpper, Assaf Alon, Liang Wang, Manish Kumar Jain, Ximena Barros-Álvarez, Kensuke Sakamoto, Yoojoong Kim, Jeffrey F DiBerto, Kuglae Kim, Isabella S Glenn, Tia A Tummino, Sijie Huang, John J Irwin, Olga O Tarkhanova, Yurii S Moroz, Georgios Skiniotis, Andrew C Kruse, Brian K Shoichet, Bryan L Roth
AlphaFold2 structures guide prospective ligand discovery. Science (New York, N.Y.) (2024)
Shannon T Smith, Jackson B Cassada, Lukas Von Bredow, Kevin Erreger, Emma M Webb, Trevor A Trombley, Jacob J Kalbfleisch, Brian J Bender, Irene Zagol-Ikapitte, Valerie M Kramlinger, Jacob L Bouchard, Sidnee G Mitchell, Maik Tretbar, Brian K Shoichet, Dennis C Liotta, Jens Meiler, Heidi E Hamm
Discovery of Protease-Activated Receptor 4 (PAR4)-Tethered Ligand Antagonists Using Ultralarge Virtual Screening. ACS pharmacology & translational science 7 (4) (2024)
Matthew S Smith, Ian S Knight, Rian C Kormos, Joseph G Pepe, Peter Kunach, Marc I Diamond, Sarah H Shahmoradian, John J Irwin, William F DeGrado, Brian K Shoichet
Docking for Molecules That Bind in a Symmetric Stack with SymDOCK. Journal of chemical information and modeling 64 (2) (2024)
Kai V Slaughter, Eric N Donders, Michael S Jones, Sami G Sabbah, Mitchell J Elliott, Brian K Shoichet, David W Cescon, Molly S Shoichet
Ionizable Drugs Enable Intracellular Delivery of Co-Formulated siRNA. Advanced materials (Deerfield Beach, Fla.) (2024)
Benjamin J Polacco, Braden T Lobingier, Emily E Blythe, Nohely Abreu, Prachi Khare, Matthew K Howard, Alberto J Gonzalez-Hernandez, Jiewei Xu, Qiongyu Li, Brandon Novy, Zun Zar Chi Naing, Brian K Shoichet, Willow Coyote-Maestas, Joshua Levitz, Nevan J Krogan, Mark Von Zastrow, Ruth Hüttenhain
Profiling the proximal proteome of the activated μ-opioid receptor. Nature chemical biology (2024)
Fangyu Liu, Cheng-Guo Wu, Chia-Ling Tu, Isabella S Glenn, Justin G Meyerowitz, Anat Levit Kaplan, Jiankun Lyu, Zhiqiang Cheng, Olga O Tarkhanova, Yurii S Moroz, John J Irwin, Wenhan Chang, Brian K Shoichet, Georgios Skiniotis
Large library docking identifies positive allosteric modulators of the calcium-sensing receptor. Science (New York, N.Y.) 385 (6715) (2024)
Isabella S Glenn, Lauren N Hall, Mir Mubashir Khalid, Melanie Ott, Brian K Shoichet
Colloidal Aggregation Confounds Cell-Based Covid-19 Antiviral Screens. Journal of medicinal chemistry 67 (12) (2024)
Shannon T Smith, Jackson B Cassada, Lukas Von Bredow, Kevin Erreger, Emma M Webb, Trevor A Trombley, Jacob J Kalbfleisch, Brian J Bender, Irene Zagol-Ikapitte, Valerie M Kramlinger, Jacob L Bouchard, Sidnee G Mitchell, Maik Tretbar, Brian K Shoichet, Dennis C Liotta, Jens Meiler, Heidi E Hamm
Discovery of Protease-Activated Receptor 4 (PAR4)-Tethered Ligand Antagonists Using Ultralarge Virtual Screening. ACS pharmacology & translational science 7 (4) (2024)
Isabella S Glenn, Lauren N Hall, Mir Mubashir Khalid, Melanie Ott, Brian K Shoichet
Colloidal Aggregation Confounds Cell-Based Covid-19 Antiviral Screens. Journal of medicinal chemistry 67 (12) (2024)
Isabella S Glenn, Lauren N Hall, Mir Mubashir Khalid, Melanie Ott, Brian K Shoichet
Colloidal Aggregation Confounds Cell-Based Covid-19 Antiviral Screens. Journal of medicinal chemistry (2024)
Eric N Donders, Kai V Slaughter, Christian Dank, Ahil N Ganesh, Brian K Shoichet, Mark Lautens, Molly S Shoichet
Synthetic Ionizable Colloidal Drug Aggregates Enable Endosomal Disruption. Advanced science (Weinheim, Baden-Wurttemberg, Germany) (2023)
Jiankun Lyu, John J Irwin, Brian K Shoichet
Modeling the expansion of virtual screening libraries. Nature chemical biology (2023)
Stefan Gahbauer, Galen J Correy, Marion Schuller, Matteo P Ferla, Yagmur Umay Doruk, Moira M Rachman, Taiasean Wu, Morgan E Diolati, Siyi Wang, R Jeffrey Neitz, Daren Fearon, Dmytro S Radchenko, Yurii S Moroz, John J Irwin, Adam R Renslo, Jenny C Taylor, Jason E Gestwicki, Frank von Delft, Alan Ashworth, Ivan Ahel, Brian K Shoichet, Brian K Shoichet
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proceedings of the National Academy of Sciences of the United States of America 120 (2) (2023)
Isabella S Glenn, Lauren N Hall, Mir Mubashir Khalid, Melanie M Ott, Brian K Shoichet
Colloidal aggregation confounds cell-based Covid-19 antiviral screens. bioRxiv : the preprint server for biology (2023)
Isha Singh, Fengling Li, Elissa A Fink, Irene Chau, Alice Shi Ming Li, Annía Rodriguez-Hernández, Isabella Glenn, Francisco J Zapatero-Belinchón, M Luis Rodriguez, Kanchan Devkota, Zhijie Deng, Kris White, Xiaobo Wan, Nataliya A Tolmachova, Yurii S Moroz, Husnu Ümit Kaniskan, Melanie Ott, Adolfo García-Sastre, Jian Jin, Danica Galonić Fujimori, John J Irwin, Masoud Vedadi, Brian K Shoichet
Structure-Based Discovery of Inhibitors of the SARS-CoV-2 Nsp14 N7-Methyltransferase. Journal of medicinal chemistry (2023)
Matthew S Smith, Ian S Knight, Rian C Kormos, Joseph G Pepe, Peter Kunach, Marc I Diamond, Sarah H Shahmoradian, John J Irwin, William F DeGrado, Brian K Shoichet
Docking for molecules that bind in a symmetric stack with SymDOCK. bioRxiv : the preprint server for biology (2023)
Stefan Gahbauer, Galen J Correy, Marion Schuller, Matteo P Ferla, Yagmur Umay Doruk, Moira M Rachman, Taiasean Wu, Morgan E Diolati, Siyi Wang, R Jeffrey Neitz, Daren Fearon, Dmytro S Radchenko, Yurii S Moroz, John J Irwin, Adam R Renslo, Jenny C Taylor, Jason E Gestwicki, Frank von Delft, Alan Ashworth, Ivan Ahel, Brian K Shoichet, Brian K Shoichet
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proceedings of the National Academy of Sciences of the United States of America 120 (2) (2023)
Eric N Donders, Kai V Slaughter, Christian Dank, Ahil N Ganesh, Brian K Shoichet, Mark Lautens, Molly S Shoichet
Synthetic Ionizable Colloidal Drug Aggregates Enable Endosomal Disruption. Advanced science (Weinheim, Baden-Wurttemberg, Germany) (2023)
Stefan Gahbauer, Galen J Correy, Marion Schuller, Matteo P Ferla, Yagmur Umay Doruk, Moira M Rachman, Taiasean Wu, Morgan E Diolati, Siyi Wang, R Jeffrey Neitz, Daren Fearon, Dmytro S Radchenko, Yurii S Moroz, John J Irwin, Adam R Renslo, Jenny C Taylor, Jason E Gestwicki, Frank von Delft, Alan Ashworth, Ivan Ahel, Brian K Shoichet, Brian K Shoichet
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proceedings of the National Academy of Sciences of the United States of America 120 (2) (2023)
Stefan Gahbauer, Galen J Correy, Marion Schuller, Matteo P Ferla, Yagmur Umay Doruk, Moira M Rachman, Taiasean Wu, Morgan E Diolati, Siyi Wang, R Jeffrey Neitz, Daren Fearon, Dmytro S Radchenko, Yurii S Moroz, John J Irwin, Adam R Renslo, Jenny C Taylor, Jason E Gestwicki, Frank von Delft, Alan Ashworth, Ivan Ahel, Brian K Shoichet, Brian K Shoichet
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proceedings of the National Academy of Sciences of the United States of America 120 (2) (2023)
Stefan Gahbauer, Galen J Correy, Marion Schuller, Matteo P Ferla, Yagmur Umay Doruk, Moira M Rachman, Taiasean Wu, Morgan E Diolati, Siyi Wang, R Jeffrey Neitz, Daren Fearon, Dmytro S Radchenko, Yurii S Moroz, John J Irwin, Adam R Renslo, Jenny C Taylor, Jason E Gestwicki, Frank von Delft, Alan Ashworth, Ivan Ahel, Brian K Shoichet, Brian K Shoichet
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proceedings of the National Academy of Sciences of the United States of America 120 (2) (2023)
Stefan Gahbauer, Galen J Correy, Marion Schuller, Matteo P Ferla, Yagmur Umay Doruk, Moira M Rachman, Taiasean Wu, Morgan E Diolati, Siyi Wang, R Jeffrey Neitz, Daren Fearon, Dmytro S Radchenko, Yurii S Moroz, John J Irwin, Adam R Renslo, Jenny C Taylor, Jason E Gestwicki, Frank von Delft, Alan Ashworth, Ivan Ahel, Brian K Shoichet, Brian K Shoichet
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proceedings of the National Academy of Sciences of the United States of America 120 (2) (2023)
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 Allen 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
Proteomic and genetic analyses of influenza A viruses identify pan-viral host targets. Nature communications 14 (1) (2023)
Shengjie Feng, Cristina Puchades, Juyeon Ko, Hao Wu, Yifei Chen, Eric E Figueroa, Shuo Gu, Tina W Han, Brandon Ho, Tong Cheng, Junrui Li, Brian K Shoichet, Yuh Nung Jan, Yifan Cheng, Lily Yeh Jan
Identification of a drug binding pocket in TMEM16F calcium-activated ion channel and lipid scramblase. Nature communications 14 (1) (2023)
Stefan Gahbauer, Galen J Correy, Marion Schuller, Matteo P Ferla, Yagmur Umay Doruk, Moira M Rachman, Taiasean Wu, Morgan E Diolati, Siyi Wang, R Jeffrey Neitz, Daren Fearon, Dmytro S Radchenko, Yurii S Moroz, John J Irwin, Adam R Renslo, Jenny C Taylor, Jason E Gestwicki, Frank von Delft, Alan Ashworth, Ivan Ahel, Brian K Shoichet, Brian K Shoichet
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proceedings of the National Academy of Sciences of the United States of America 120 (2) (2023)
Stefan Gahbauer, Galen J Correy, Marion Schuller, Matteo P Ferla, Yagmur Umay Doruk, Moira M Rachman, Taiasean Wu, Morgan E Diolati, Siyi Wang, R Jeffrey Neitz, Daren Fearon, Dmytro S Radchenko, Yurii S Moroz, John J Irwin, Adam R Renslo, Jenny C Taylor, Jason E Gestwicki, Frank von Delft, Alan Ashworth, Ivan Ahel, Brian K Shoichet, Brian K Shoichet
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proceedings of the National Academy of Sciences of the United States of America 120 (2) (2023)
Elissa A Fink, Conner Bardine, Stefan Gahbauer, Isha Singh, Tyler Detomasi, Kris White, Shuo Gu, Xiaobo Wan, Jun Chen, Beatrice Ary, Isabella Glenn, Joseph O'Connell, Henry O'Donnell, Pavla Fajtová, Jiankun Lyu, Seth Vigneron, Nicholas J Young, Ivan S Kondratov, Arghavan Alisoltani, Lacy M Simons, Ramon Lorenzo-Redondo, Egon A Ozer, Judd F Hultquist, Anthony J O'Donoghue, Yurii Moroz, Jack Taunton, Adam R Renslo, John J Irwin, Adolfo García-Sastre, Brian K Shoichet, Charles S Craik
Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors. Protein science : a publication of the Protein Society (2023)
Stefan Gahbauer, Chelsea DeLeon, João M Braz, Veronica Craik, Hye Jin Kang, Xiaobo Wan, Xi-Ping Huang, Christian B Billesbølle, Yong-Feng 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
Docking for EP4R antagonists active against inflammatory pain. Nature communications 14 (1) (2023)
Elissa A Fink, Jun Xu, Harald Hübner, Joao M Braz, Philipp Seemann, Charlotte Avet, Veronica Craik, Dorothée Weikert, Maximilian F Schmidt, Chase M Webb, Nataliya A Tolmachova, Yurii S Moroz, Xi Ping Huang, Chakrapani Kalyanaraman, Stefan Gahbauer, Geng Chen, Zheng Liu, Matthew P Jacobson, John J Irwin, Michel Bouvier, Yang Du, Brian K Shoichet, Allan I Basbaum, Peter Gmeiner
Structure-based discovery of nonopioid analgesics acting through the α 2A -adrenergic receptor. Science (New York, N.Y.) 377 (6614) (2022)
Shicheng Zhang, He Chen, Chengwei Zhang, Ying Yang, Petr Popov, Jing Liu, Brian E Krumm, Can Cao, Kuglae Kim, Yan Xiong, Vsevolod Katritch, Brian K Shoichet, Jian Jin, Jonathan F Fay, Bryan L Roth
Inactive and active state structures template selective tools for the human 5-HT 5A receptor. Nature structural & molecular biology 29 (7) (2022)
Yong-Feng Liu, Can Cao, Xi-Ping Huang, Ryan H Gumpper, Moira M Rachman, Sheng-Luen Shih, Brian E Krumm, Shicheng Zhang, Brian K Shoichet, Jonathan F Fay, Bryan L Roth
Ligand recognition and allosteric modulation of the human MRGPRX1 receptor. Nature chemical biology (2022)
Anat Levit Kaplan, Danielle N Confair, Kuglae Kim, Ximena Barros-Álvarez, Ramona M Rodriguiz, Ying Yang, Oh Sang Kweon, Tao Che, John D McCorvy, David N Kamber, James P Phelan, Luan Carvalho Martins, Vladimir M Pogorelov, Jeffrey F DiBerto, Samuel T Slocum, Xi-Ping Huang, Manish Kumar Jain, Michael J Robertson, Ouliana Panova, Alpay B Seven, Autumn Q Wetsel, William C Wetsel, John J Irwin, Georgios Skiniotis, Brian K Shoichet, Bryan L Roth, Jonathan A Ellman
Bespoke library docking for 5-HT 2A receptor agonists with antidepressant activity. Nature 610 (7932) (2022)
Anat Levit Kaplan, Ryan T Strachan, Joao M Braz, Veronica Craik, Samuel Slocum, Thomas Mangano, Vanessa Amabo, Henry O'Donnell, Parnian Lak, Allan I Basbaum, Bryan L Roth, Brian K Shoichet
Structure-Based Design of a Chemical Probe Set for the 5-HT 5A Serotonin Receptor. Journal of medicinal chemistry 65 (5) (2022)
Yifan Cheng, Shengjie Feng, Cristina Puchades, Juyeon Ko, Eric E Figueroa, Yifei Chen, Hao Wu, Shuo Gu, Tina Han, Junrui Li, Brandon Ho, Brian K Shoichet, Yuh Nung Jan, Lily Yeh Jan
Identification of a conserved drug binding pocket in TMEM16 proteins. Research square (2022)
Stefan Gahbauer, Galen J Correy, Marion Schuller, Matteo P Ferla, Yagmur Umay Doruk, Moira M Rachman, Taiasean Wu, Morgan E Diolati, Siyi Wang, R Jeffrey Neitz, Daren Fearon, Dmytro S Radchenko, Yurii S Moroz, John J Irwin, Adam R Renslo, Jenny C Taylor, Jason E Gestwicki, Frank von Delft, Alan Ashworth, Ivan Ahel, Brian K Shoichet, Brian K Shoichet
Structure-based inhibitor optimization for the Nsp3 Macrodomain of SARS-CoV-2. bioRxiv : the preprint server for biology (2022)
Anna Sophia Kamenik, Isha Singh, Parnian Lak, Trent E Balius, Klaus R Liedl, Brian K Shoichet
Energy penalties enhance flexible receptor docking in a model cavity. Proceedings of the National Academy of Sciences of the United States of America 118 (36) (2022)
Parnian Lak, Henry O'Donnell, Xuewen Du, Matthew P Jacobson, Brian K Shoichet
A Crowding Barrier to Protein Inhibition in Colloidal Aggregates. Journal of medicinal chemistry 64 (7) (2021)
Tia A Tummino, Veronica V Rezelj, Benoit Fischer, Audrey Fischer, Matthew J O'Meara, Blandine Monel, Thomas Vallet, Ziyang Zhang, Assaf Alon, Henry R O'Donnell, Jiankun Lyu, Heiko Schadt, Kris M White, Nevan J Krogan, Laszlo Urban, Kevan M Shokat, Andrew C Kruse, Adolfo García-Sastre, Olivier Schwartz, Francesca Moretti, Marco Vignuzzi, Francois Pognan, Brian K Shoichet
Phospholipidosis is a shared mechanism underlying the in vitro antiviral activity of many repurposed drugs against SARS-CoV-2. bioRxiv : the preprint server for biology (2021)
Ying Yang, Kun Yao, Matthew P Repasky, Karl Leswing, Robert Abel, Brian K Shoichet, Steven V Jerome
Efficient Exploration of Chemical Space with Docking and Deep Learning. Journal of chemical theory and computation 17 (11) (2021)
Assaf Alon, Jiankun Lyu, Joao M Braz, Tia A Tummino, Veronica Craik, Matthew J O'Meara, Chase M Webb, Dmytro S Radchenko, Yurii S Moroz, Xi-Ping Huang, Yong-Feng Liu, Bryan L Roth, John J Irwin, Allan I Basbaum, Brian K Shoichet, Andrew C Kruse
Structures of the σ2 receptor enable docking for bioactive ligand discovery. Nature (2021)
Shuo Gu, Matthew S Smith, Ying Yang, John J Irwin, Brian K Shoichet
Ligand Strain Energy in Large Library Docking. Journal of chemical information and modeling 61 (9) (2021)
Marion Schuller, Galen J Correy, Stefan Gahbauer, Daren Fearon, Taiasean Wu, Roberto Efraín Díaz, Iris D Young, Luan Carvalho Martins, Dominique H Smith, Ursula Schulze-Gahmen, Tristan W Owens, Ishan Deshpande, Gregory E Merz, Aye C Thwin, Justin T Biel, Jessica K Peters, Michelle Moritz, Nadia Herrera, Huong T Kratochvil, null null, Anthony Aimon, James M Bennett, José Brandão-Neto, Aina E Cohen, Alexandre Dias, Alice Douangamath, Louise Dunnett, Oleg Fedorov, Matteo P Ferla, Martin R Fuchs, Tyler J Gorrie-Stone, James M Holton, Michael G Johnson, Tobias Krojer, George Meigs, Ailsa J Powell, Johannes Gregor Matthias Rack, Victor L Rangel, Silvia Russi, Rachael E Skyner, Clyde A Smith, Alexei S Soares, Jennifer L Wierman, Kang Zhu, Peter O'Brien, Natalia Jura, Alan Ashworth, John J Irwin, Michael C Thompson, Jason E Gestwicki, Frank von Delft, Brian K Shoichet, Brian K Shoichet, Ivan Ahel
Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Science advances 7 (16) (2021)
Henry R O'Donnell, Tia A Tummino, Conner Bardine, Charles S Craik, Brian K Shoichet
Colloidal Aggregators in Biochemical SARS-CoV-2 Repurposing Screens. Journal of medicinal chemistry 64 (23) (2021)
Reed M Stein, Ying Yang, Trent E Balius, Matt J O'Meara, Jiankun Lyu, Jennifer Young, Khanh Tang, Brian K Shoichet, John J Irwin
Property-Unmatched Decoys in Docking Benchmarks. Journal of chemical information and modeling 61 (2) (2021)
Tia A Tummino, Veronica V Rezelj, Benoit Fischer, Audrey Fischer, Matthew J O'Meara, Blandine Monel, Thomas Vallet, Kris M White, Ziyang Zhang, Assaf Alon, Heiko Schadt, Henry R Oâ Donnell, Jiankun Lyu, Romel Rosales, Briana L McGovern, Raveen Rathnasinghe, Sonia Jangra, Michael Schotsaert, Jean-René Galarneau, Nevan J Krogan, Laszlo Urban, Kevan M Shokat, Andrew C Kruse, Adolfo García-Sastre, Olivier Schwartz, Francesca Moretti, Marco Vignuzzi, Francois Pognan, Brian K Shoichet
Drug-induced phospholipidosis confounds drug repurposing for SARS-CoV-2. Science (New York, N.Y.) 373 (6554) (2021)
Can Cao, Hye Jin Kang, Isha Singh, He Chen, Chengwei Zhang, Wenlei Ye, Byron W Hayes, Jing Liu, Ryan H Gumpper, Brian J Bender, Samuel T Slocum, Brian E Krumm, Katherine Lansu, John D McCorvy, Wesley K Kroeze, Justin G English, Jeffrey F DiBerto, Reid H J Olsen, Xi-Ping Huang, Shicheng Zhang, Yong-Feng Liu, Kuglae Kim, Joel Karpiak, Lily Yeh Jan, Soman N Abraham, Jian Jin, Brian K Shoichet, Jonathan F Fay, Bryan L Roth
Structure, function and pharmacology of human itch GPCRs. Nature 600 (7887) (2021)
Reed M Stein, Hye Jin Kang, John D McCorvy, Grant C Glatfelter, Anthony J Jones, Tao Che, Samuel Slocum, Xi-Ping Huang, Olena Savych, Yurii S Moroz, Benjamin Stauch, Linda C Johansson, Vadim Cherezov, Terry Kenakin, John J Irwin, Brian K Shoichet, Bryan L Roth, Margarita L Dubocovich
Virtual discovery of melatonin receptor ligands to modulate circadian rhythms. Nature 579 (7800) (2020)
Xiaobo Wan, Tangpo Yang, Adolfo Cuesta, Xiaming Pang, Trent E Balius, John J Irwin, Brian K Shoichet, Jack Taunton
Discovery of Lysine-Targeted eIF4E Inhibitors through Covalent Docking. Journal of the American Chemical Society 142 (11) (2020)
Xi Ping Huang, Terrence P Kenakin, Shuo Gu, Brian K Shoichet, Bryan L Roth
Differential Roles of Extracellular Histidine Residues of GPR68 for Proton-Sensing and Allosteric Modulation by Divalent Metal Ions. Biochemistry 59 (38) (2020)
Ling Zou, Joshua Pottel, Natalia Khuri, Huy X Ngo, Zhanglin Ni, Eleftheria Tsakalozou, Mark S Warren, Yong Huang, Brian K Shoichet, Kathleen M Giacomini
Interactions of Oral Molecular Excipients with Breast Cancer Resistance Protein, BCRP. Molecular pharmaceutics 17 (3) (2020)
Xiangyu Liu, Jonas Kaindl, Magdalena Korczynska, Anne Stößel, Daniela Dengler, Markus Stanek, Harald Hübner, Mary J Clark, Jake Mahoney, Rachel Ann Matt, Xinyu Xu, Kunio Hirata, Brian K Shoichet, Roger K Sunahara, Brian K Kobilka, Peter Gmeiner
An allosteric modulator binds to a conformational hub in the β2 adrenergic receptor. Nature chemical biology 16 (7) (2020)
David E Gordon, Joseph Hiatt, Mehdi Bouhaddou, Veronica V Rezelj, Svenja Ulferts, Hannes Braberg, Alexander S Jureka, Kirsten Obernier, Jeffrey Z Guo, Jyoti Batra, Robyn M Kaake, Andrew R Weckstein, Tristan W Owens, Meghna Gupta, Sergei Pourmal, Erron W Titus, Merve Cakir, Margaret Soucheray, Michael J McGregor, Zeynep Cakir, Gwendolyn M Jang, Matthew J O'Meara, Tia A Tummino, Ziyang Zhang, Helene Foussard, Ajda Rojc, Yuan Zhou, Dmitry Kuchenov, Ruth Hüttenhain, Jiewei Xu, Manon Eckhardt, Danielle L Swaney, Jacqueline M Fabius, Manisha Ummadi, Beril Tutuncuoglu, Ujjwal Rathore, Maya Modak, Paige Haas, Kelsey M Haas, Zun Zar Chi Naing, Ernst H Pulido, Ying Shi, Inigo Barrio-Hernandez, Danish Memon, Eirini Petsalaki, Alistair S Dunham, Miguel Correa Marrero, David Francis Burke, Cassandra Koh, Thomas Vallet, Jesus A Silvas, Caleigh M Azumaya, Christian B Billesbølle, Axel F Brilot, Melody G Campbell, Amy Diallo, Miles Sasha Dickinson, Devan Diwanji, Nadia Herrera, Nicholas Hoppe, Huong T Kratochvil, Yanxin Liu, Gregory E Merz, Michelle Moritz, Henry C Nguyen, Carlos A Nowotny, Cristina Puchades, Alexandrea N Rizo, Ursula Schulze-Gahmen, Amber M Smith, Ming Sun, Iris D Young, Jianhua Zhao, Daniel Asarnow, Justin T Biel, Alisa Bowen, Julian R Braxton, Jen Chen, Cynthia M Chio, Un Seng Chio, Ishan Deshpande, Loan Doan, Bryan Faust, Sebastian Flores, Mingliang Jin, Sun Kyung Kim, Victor L Lam, Fei Li, Junrui Li, Grant J Jensen, Yang Li, Xi Liu, Megan Lo, Kyle E Lopez, Arthur A Melo, Frank R Moss, Phuong Nguyen, Joana Paulino, Komal Ishwar Pawar, Jessica K Peters, Thomas H Pospiech, Maliheh Safari, Smriti Sangwan, Kaitlin Schaefer, Paul V Thomas, Aye C Thwin, Raphael Trenker, Eric Tse, Tsz Kin Martin Tsui, Feng Wang, Natalie Whitis, Zanlin Yu, Kaihua Zhang, Sunny Zhang, Fengbo Zhou, Daniel J Saltzberg, null null, Anthony J Hodder, Amber S Shun-Shion, Daniel M Williams, Kris M White, Romel Rosales, Thomas Kehrer, Lisa Miorin, Elena Moreno, Arvind H Patel, Suzannah J Rihn, Mir Mubashir Khalid, Albert Vallejo-Gracia, Parinaz Fozouni, Camille R Simoneau, Theodore L Roth, David Wu, Mohd Anisul Karim, Maya Ghoussaini, Ian Dunham, Francesco Berardi, Sebastian Weigang, Maxime Chazal, Jisoo Park, James P Logue, Marisa E McGrath, Stuart M Weston, Robert E Haupt, C James Hastie, Matthew Elliott, Fiona Brown, Kerry A Burness, Elaine Reid, Mark Dorward, Clare Johnson, Stuart G Wilkinson, Anna Geyer, Daniel M Giesel, Carla Baillie, Samantha Raggett, Hannah Leech, Rachel Toth, Nicola Goodman, Kathleen C Keough, Abigail L Lind, null null, Reyna J Klesh, Kafi R Hemphill, Jared Carlson-Stevermer, Jennifer Oki, Kevin Holden, Travis Maures, Katherine S Pollard, Andrej Sali, David A Agard, Yifan Cheng, Brian K Shoichet, Adam Frost, Natalia Jura, Tanja Kortemme, Aashish Manglik, Daniel R Southworth, Robert M Stroud, Dario R Alessi, Paul Davies, Matthew B Friemann, Trey Ideker, Carmen Abate, Nolwenn Jouvenet, Georg Kochs, Brian K Shoichet, Melanie M Ott, Massimo Palmarini, Kevan M Shokat, Adolfo García-Sastre, Jeremy A Rassen, Robert Grosse, Oren S Rosenberg, Kliment A Verba, Christopher F Basler, Marco Vignuzzi, Andrew A Peden, Pedro Beltrao, Nevan J Krogan
Comparative host-coronavirus protein interaction networks reveal pan-viral disease mechanisms. Science (New York, N.Y.) 370 (6521) (2020)
Joshua Pottel, Duncan Armstrong, Ling Zou, Alexander Fekete, Xi Ping Huang, Hayarpi Torosyan, Dallas Bednarczyk, Steven Whitebread, Barun Bhhatarai, Guiqing Liang, Hong Jin, Seyyed Nassir Ghaemi, Samuel T Slocum, Katalin V Lukacs, John J Irwin, Ellen L Berg, Kathleen M Giacomini, Bryan L Roth, Brian K Shoichet, Laszlo Urban
The activities of drug inactive ingredients on biological targets. Science (New York, N.Y.) 369 (6502) (2020)
Fangyu Liu, Zhe Zhang, Anat Levit Kaplan, Jesper Levring, Kouki K Touhara, Brian K Shoichet, Jue Chen
Structural identification of a hotspot on CFTR for potentiation. Science (New York, N.Y.) 364 (6446) (2020)
Hayarpi Torosyan, Brian K Shoichet
Protein Stability Effects in Aggregate-Based Enzyme Inhibition. Journal of medicinal chemistry 62 (21) (2019)
Ahil N Ganesh, Ahmed Aman, Jennifer Logie, Ben L Barthel, Peter Cogan, Rima Al-Awar, Tad H Koch, Brian K Shoichet, Molly S Shoichet
Colloidal Drug Aggregate Stability in High Serum Conditions and Pharmacokinetic Consequence. ACS chemical biology 14 (4) (2019)
Eric N Donders, Ahil N Ganesh, Hayarpi Torosyan, Parnian Lak, Brian K Shoichet, Molly S Shoichet
Triggered Release Enhances the Cytotoxicity of Stable Colloidal Drug Aggregates. ACS chemical biology 14 (7) (2019)
Sheng Wang, Daniel Wacker, Anat Levit Kaplan, Tao Che, Robin M Betz, John D McCorvy, A J Venkatakrishnan, Xi-Ping Huang, Ron O Dror, Brian K Shoichet, Bryan L Roth
D4 dopamine receptor high-resolution structures enable the discovery of selective agonists. Science (New York, N.Y.) 358 (6361) (2018)
Dahlia R Weiss, Joel Karpiak, Xi-Ping Huang, Maria F Sassano, Jiankun Lyu, Bryan L Roth, Brian K Shoichet
Selectivity Challenges in Docking Screens for GPCR Targets and Antitargets. Journal of medicinal chemistry 61 (15) (2018)
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
Prediction of enzymatic pathways by integrative pathway mapping. eLife 7 (2018)
Inbar Fish, Anne Stößel, Katrin Eitel, Celine Valant, Sabine Albold, Harald Huebner, Dorothee Möller, Mary J Clark, Roger K Sunahara, Arthur Christopoulos, Brian K Shoichet, Peter Gmeiner
Structure-Based Design and Discovery of New M2 Receptor Agonists. Journal of medicinal chemistry 60 (22) (2017)
Ahil N Ganesh, Christopher K McLaughlin, Da Duan, Brian K Shoichet, Molly S Shoichet
A New Spin on Antibody-Drug Conjugates: Trastuzumab-Fulvestrant Colloidal Drug Aggregates Target HER2-Positive Cells. ACS applied materials & interfaces 9 (14) (2017)
Ahil N Ganesh, Jennifer Logie, Christopher K McLaughlin, Benjamin L Barthel, Tad H Koch, Brian K Shoichet, Molly S Shoichet
Leveraging Colloidal Aggregation for Drug-Rich Nanoparticle Formulations. Molecular pharmaceutics 14 (6) (2017)
Da Duan, Hayarpi Torosyan, Daniel Elnatan, Christopher K McLaughlin, Jennifer Logie, Molly S Shoichet, David A Agard, Brian K Shoichet
Internal Structure and Preferential Protein Binding of Colloidal Aggregates. ACS chemical biology 12 (1) (2016)