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Exploiting Solvent Exposed Salt-Bridge Interactions for the Discovery of Potent Inhibitors of SOS1 Using Free-Energy Perturbation Simulations 利用溶剂暴露的盐桥相互作用，使用自由能扰动模拟发现SOS1的有效抑制剂 Leffler, Abba E.; Houang, Evelyne M.; Gray, Felicia; Placzek, Andrew T.; Ruvinsky, Anatoly M.; Bell, Jeffrey A.; Wang, Hui; Sun, Shaoxian; Svensson, Mats; Greenwood, Jeremy R.; Frye, Leah L.; Igawa, Hideyuki; Atsriku, Christian; Levinson, Adam M. 分享 收藏
In Silico Enabled Discovery of KAI-11101, a Preclinical DLK Inhibitor for the Treatment of Neurodegenerative Disease and Neuronal Injury Lagiakos, H. Rachel; Zou, Yefen; Igawa, Hideyuki; Therrien, Eric; Lawrenz, Morgan; Kato, Mitsunori; Svensson, Mats; Gray, Felicia; Jensen, Kristian; Dahlgren, Markus K.; Pelletier, Robert D.; Dingley, Karen; Bell, Jeffrey A.; Liu, Zhijian; Jiang, Yuansong; Zhou, Hua; Skene, Robert J.; Nie, Zhe 分享 收藏
Discovery of a Novel Mutant-Selective Epidermal Growth Factor Receptor Inhibitor Using an In Silico Enabled Drug Discovery Platform Igawa, Hideyuki; Konst, Zef A.; Therrien, Eric; Shelley, Mee; Koldso, Heidi; Bos, Pieter H.; Negri, Ana; Verras, Andreas; Guo, Jiaye; Dahlgren, Markus K.; Levinson, Adam; Parr, Brendan T.; Kurhade, Suresh E.; Latthe, Prashant; Shetty, Rajesha; Santhanakrishnan, Sridhar; Amberg-Johnson, Katherine; Futran, Alan S.; Atsriku, Christian; Pelletier, Robert D.; Liu, Zhijian; Bell, Jeffrey A.; Bhat, Sathesh; Svensson, Mats; Gerasyuto, Aleksey I. 分享 收藏
The Discovery of MORF-627, a Highly Selective Conformationally-Biased Zwitterionic Integrin αvβ6 Inhibitor for Fibrosis Harrison, Bryce A.; Dowling, James E.; Bursavich, Matthew G.; Troast, Dawn M.; Chong, Katherine M.; Hahn, Kristopher N.; Zhong, Cheng; Mulvihill, Kristen M.; Nguyen, Hanh; Monroy, Meghan F.; Qiao, Qi; Sosa, Brian; Mostafavi, Siavash; Smukste, Inese; Lee, Dooyoung; Cappellucci, Laura; Konopka, Elizabeth H.; Nowakowski, Patrycja; Stawski, Lukasz; Senices, Mayra; Nguyen, Minh Hai; Kapoor, Parmita S.; Luus, Lia; Sullivan, Andrew; Bortolato, Andrea; Svensson, Mats; Hickey, Eugene R.; Konze, Kyle D.; Day, Tyler; Kim, Byungchan; Negri, Ana; Gerasyuto, Aleksey I.; Moy, Terence I.; Lu, Min; Ray, Adrian S.; Wang, Liangsu; Cui, Dan; Lin, Fu-Yang; Lippa, Blaise; Rogers, Bruce N. 分享 收藏
Quantum chemical package Jaguar: A survey of recent developments and unique features Cao, Yixiang; Balduf, Ty; Beachy, Michael D.; Bennett, M. Chandler; Bochevarov, Art D.; Chien, Alan; Dub, Pavel A.; Dyall, Kenneth G.; Furness, James W.; Halls, Mathew D.; Hughes, Thomas F.; Jacobson, Leif D.; Kwak, H. Shaun; Levine, Daniel S.; Mainz, Daniel T.; Moore III, Kevin B.; Svensson, Mats; Videla, Pablo E.; Watson, Mark A.; Friesner, Richard A. 分享 收藏
A Computational Physics-based Approach to Predict Unbound Brain-to-Plasma Partition Coefficient, Kp,uu Lawrenz, Morgan; Svensson, Mats; Kato, Mitsunori; Dingley, Karen H.; Chief Elk, Jackson; Nie, Zhe; Zou, Yefen; Kaplan, Zachary; Lagiakos, H. Rachel; Igawa, Hideyuki; Therrien, Eric 分享 收藏
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. 分享 收藏
Diagnostic validity of the MINI-KID disorder classifications in specialized child and adolescent psychiatric outpatient clinics in Sweden Hogberg, Camilla; Billstedt, Eva; Bjorck, Caroline; Bjorck, Per-Olof; Ehlers, Stephan; Gustle, Lars-Henry; Hellner, Clara; Hook, Henrik; Serlachius, Eva; Svensson, Mats A.; Larsson, Jan-Olov 分享 收藏
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2-Thioxanthines Are Mechanism-based Inactivators of Myeloperoxidase That Block Oxidative Stress during Inflammation Tiden, Anna-Karin; Sjogren, Tove; Svensson, Mats; Bernlind, Alexandra; Senthilmohan, Revathy; Auchere, Francoise; Norman, Henrietta; Markgren, Per-Olof; Gustavsson, Susanne; Schmidt, Staffan; Lundquist, Stefan; Forbes, Louisa V.; Magon, Nicholas J.; Paton, Louise N.; Jameson, Guy N. L.; Eriksson, Hakan; Kettle, Anthony J. 分享 收藏
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