Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field
Wang, Lingle, Wu, Yujie, Deng, Yuqing, Kim, Byungchan, Pierce, Levi, Krilov, Goran, Lupyan, Dmitry, Robinson, Shaughnessy, Dahlgren, Markus K, Greenwood, Jeremy, Romero, Donna L, Masse, Craig, Knight, Jennifer L, Steinbrecher, Thomas, Beuming, Thijs, Damm, Wolfgang, Harder, Ed, Sherman, Woody, Brewer, Mark, Wester, Ron, Murcko, Mark, Frye, Leah, Farid, Ramy, Lin, Teng, Mobley, David L, Jorgensen, William L, Berne, Bruce J, Friesner, Richard A, Abel, Robert
Published in Journal of the American Chemical Society (25.02.2015)
Published in Journal of the American Chemical Society (25.02.2015)
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Extra Precision Glide: Docking and Scoring Incorporating a Model of Hydrophobic Enclosure for Protein−Ligand Complexes
Friesner, Richard A, Murphy, Robert B, Repasky, Matthew P, Frye, Leah L, Greenwood, Jeremy R, Halgren, Thomas A, Sanschagrin, Paul C, Mainz, Daniel T
Published in Journal of medicinal chemistry (19.10.2006)
Published in Journal of medicinal chemistry (19.10.2006)
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Journal Article
Epik: a software program for pK( a ) prediction and protonation state generation for drug-like molecules
Shelley, John C, Cholleti, Anuradha, Frye, Leah L, Greenwood, Jeremy R, Timlin, Mathew R, Uchimaya, Makoto
Published in Journal of computer-aided molecular design (01.12.2007)
Published in Journal of computer-aided molecular design (01.12.2007)
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Glide: A New Approach for Rapid, Accurate Docking and Scoring. 2. Enrichment Factors in Database Screening
Halgren, Thomas A, Murphy, Robert B, Friesner, Richard A, Beard, Hege S, Frye, Leah L, Pollard, W. Thomas, Banks, Jay L
Published in Journal of medicinal chemistry (25.03.2004)
Published in Journal of medicinal chemistry (25.03.2004)
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Exploiting high-energy hydration sites for the discovery of potent peptide aldehyde inhibitors of the SARS-CoV-2 main protease with cellular antiviral activity
Carney, Daniel W., Leffler, Abba E., Bell, Jeffrey A., Chandrasinghe, Asela S., Cheng, Cecilia, Chang, Edcon, Dornford, Adam, Dougan, Douglas R., Frye, Leah L., Grimes, Mary E., Knehans, Tim, Knight, Jennifer L., Komandla, Mallareddy, Lane, Weston, Li, Hubert, Newman, Sophia R., Phimister, Katalin, Saikatendu, Kumar S., Silverstein, Hercules, Vafaei, Shaghayegh
Published in Bioorganic & medicinal chemistry (01.04.2024)
Published in Bioorganic & medicinal chemistry (01.04.2024)
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Structure-Based Identification and Neutralization Mechanism of Tyrosine Sulfate Mimetics That Inhibit HIV-1 Entry
Acharya, Priyamvada, Dogo-Isonagie, Cajetan, LaLonde, Judith M, Lam, Son N, Leslie, George J, Louder, Mark K, Frye, Leah L, Debnath, Asim K, Greenwood, Jeremy R, Luongo, Timothy S, Martin, Loïc, Watts, K. Shawn, Hoxie, James A, Mascola, John R, Bewley, Carole A, Kwong, Peter D
Published in ACS chemical biology (21.10.2011)
Published in ACS chemical biology (21.10.2011)
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Binding Site Elucidation of Hydantoin-Based Antagonists of LFA-1 Using Multidisciplinary Technologies: Evidence for the Allosteric Inhibition of a Protein−Protein Interaction
Last-Barney, Kathleen, Davidson, Walter, Cardozo, Mario, Frye, Leah L, Grygon, Christine A, Hopkins, Jerry L, Jeanfavre, Deborah D, Pav, Susan, Qian, Chungeng, Stevenson, James M, Tong, Liang, Zindell, Renee, Kelly, Terence A
Published in Journal of the American Chemical Society (20.06.2001)
Published in Journal of the American Chemical Society (20.06.2001)
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Journal Article
Design and Synthesis of Dipeptide Nitriles as Reversible and Potent Cathepsin S Inhibitors
Ward, Yancey D, Thomson, David S, Frye, Leah L, Cywin, Charles L, Morwick, Tina, Emmanuel, Michel J, Zindell, Renée, McNeil, Daniel, Bekkali, Younes, Hrapchak, Matt, DeTuri, Molly, Crane, Kathy, White, Della, Pav, Susan, Wang, Yong, Hao, Ming-Hong, Grygon, Christine A, Labadia, Mark E, Freeman, Dorothy M, Davidson, Walter, Hopkins, Jerry L, Brown, Maryanne L, Spero, Denice M
Published in Journal of medicinal chemistry (05.12.2002)
Published in Journal of medicinal chemistry (05.12.2002)
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From computer-aided drug discovery to computer-driven drug discovery
Frye, Leah, Bhat, Sathesh, Akinsanya, Karen, Abel, Robert
Published in Drug discovery today. Technologies (01.12.2021)
Published in Drug discovery today. Technologies (01.12.2021)
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An expedited genes-to-drug approach using cryo-EM enabled structure based drug design
Borrelli, Kenneth, Frye, Leah, Radjaina, Mazdak
Published in Microscopy and microanalysis (01.08.2021)
Published in Microscopy and microanalysis (01.08.2021)
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Accelerating drug discovery through tight integration of expert molecular design and predictive scoring
Abel, Robert, Mondal, Sayan, Masse, Craig, Greenwood, Jeremy, Harriman, Geraldine, Ashwell, Mark A, Bhat, Sathesh, Wester, Ronald, Frye, Leah, Kapeller, Rosana, Friesner, Richard A
Published in Current opinion in structural biology (01.04.2017)
Published in Current opinion in structural biology (01.04.2017)
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Discovery of a Novel Class of D-Amino Acid Oxidase Inhibitors Usingthe Schro?dinger Computational Platform
Tang, Haifeng, Jensen, Kristian, Houang, Evelyne, McRobb, Fiona M., Bhat, Sathesh, Svensson, Mats, Bochevarov, Art, Day, Tyler, Dahlgren, Markus K., Bell, Jeffery A., Frye, Leah, Skene, Robert J., Lewis, James H., Osborne, James D., Tierney, Jason P., Gordon, James A., Palomero, Maria A., Gallati, Caroline, Chapman, Robert S. L., Jones, Daniel R., Hirst, Kim L., Sephton, Mark, Chauhan, Alka, Sharpe, Andrew, Tardia, Piero, Dechaux, Elsa A., Taylor, Andrea, Waddell, Ross D., Valentine, Andrea, Janssens, Holden B., Aziz, Omar, Bloomfield, Dawn E., Ladha, Sandeep, Fraser, Ian J., Ellard, John M.
Published in Journal of medicinal chemistry (12.05.2022)
Published in Journal of medicinal chemistry (12.05.2022)
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Abstract 1277: Discovery of novel CDC7 inhibitors that disrupt cell cycle dynamics and show anti-proliferative effects in cancer cells
Tsvetkov, Lyuben, Levinson, Adam, Huang, Xianhai, Mondal, Sayan, Bell, Jeff, Tang, Lin, Pelletier, Robert, Dingley, Karen, Boyles, Nick, Elk, Jackson Chief, Frye, Leah, Futran, Alan, Ghanakota, Phani, Greenwood, Jeremy, Lai, George, Silvergleid, Sarah, Yin, Wu, Wright, Hamish, Akinsanya, Karen, Tang, Wayne, Jensen, Kristian
Published in Cancer research (Chicago, Ill.) (01.07.2021)
Published in Cancer research (Chicago, Ill.) (01.07.2021)
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Design and Synthesis of Dipeptide Nitriles as Reversible and Potent Cathepsin S Inhibitors
Ward, Yancey D, Thomson, David S, Frye, Leah L, Cywin, Charles L, Morwick, Tina, Emmanuel, Michel J, Zindell, Renée, McNeil, Daniel, Bekkali, Younes, Girardot, Marc, Hrapchak, Matt, DeTuri, Molly, Crane, Kathy, White, Della, Pav, Susan, Wang, Yong, Hao, Ming-Hong, Grygon, Christine A, Labadia, Mark E, Freeman, Dorothy M, Davidson, Walter, Hopkins, Jerry L, Brown, Maryanne L, Spero, Denice M
Published in Journal of medicinal chemistry (27.02.2003)
Published in Journal of medicinal chemistry (27.02.2003)
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Discovery of a Novel Class of d‑Amino Acid Oxidase Inhibitors Using the Schrödinger Computational Platform
Tang, Haifeng, Jensen, Kristian, Houang, Evelyne, McRobb, Fiona M., Bhat, Sathesh, Svensson, Mats, Bochevarov, Art, Day, Tyler, Dahlgren, Markus K., Bell, Jeffery A., Frye, Leah, Skene, Robert J., Lewis, James H., Osborne, James D., Tierney, Jason P., Gordon, James A., Palomero, Maria A., Gallati, Caroline, Chapman, Robert S. L., Jones, Daniel R., Hirst, Kim L., Sephton, Mark, Chauhan, Alka, Sharpe, Andrew, Tardia, Piero, Dechaux, Elsa A., Taylor, Andrea, Waddell, Ross D., Valentine, Andrea, Janssens, Holden B., Aziz, Omar, Bloomfield, Dawn E., Ladha, Sandeep, Fraser, Ian J., Ellard, John M.
Published in Journal of medicinal chemistry (12.05.2022)
Published in Journal of medicinal chemistry (12.05.2022)
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Locating a plausible binding site for an open-channel blocker, GlyH-101, in the pore of the cystic fibrosis transmembrane conductance regulator
Norimatsu, Yohei, Ivetac, Anthony, Alexander, Christopher, O'Donnell, Nicolette, Frye, Leah, Sansom, Mark S P, Dawson, David C
Published in Molecular pharmacology (01.12.2012)
Published in Molecular pharmacology (01.12.2012)
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Journal Article
Discovery of a Novel Class of d-Amino Acid Oxidase Inhibitors Using the Schrödinger Computational Platform
Tang, Haifeng, Jensen, Kristian, Houang, Evelyne, McRobb, Fiona M, Bhat, Sathesh, Svensson, Mats, Bochevarov, Art, Day, Tyler, Dahlgren, Markus K, Bell, Jeffery A, Frye, Leah, Skene, Robert J, Lewis, James H, Osborne, James D, Tierney, Jason P, Gordon, James A, Palomero, Maria A, Gallati, Caroline, Chapman, Robert S L, Jones, Daniel R, Hirst, Kim L, Sephton, Mark, Chauhan, Alka, Sharpe, Andrew, Tardia, Piero, Dechaux, Elsa A, Taylor, Andrea, Waddell, Ross D, Valentine, Andrea, Janssens, Holden B, Aziz, Omar, Bloomfield, Dawn E, Ladha, Sandeep, Fraser, Ian J, Ellard, John M
Published in Journal of medicinal chemistry (12.05.2022)
Published in Journal of medicinal chemistry (12.05.2022)
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