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ACEGEN: Reinforcement Learning of Generative Chemical Agents for Drug Discovery Bou, Albert; Thomas, Morgan; Dittert, Sebastian; Navarro, Carles; Majewski, Maciej; Wang, Ye; Patel, Shivam; Tresadern, Gary; Ahmad, Mazen; Moens, Vincent; Sherman, Woody; Sciabola, Simone; De Fabritiis, Gianni Share Save
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Predicting the structural basis of targeted protein degradation by integrating molecular dynamics simulations with structural mass spectrometry Dixon, Tom; MacPherson, Derek; Mostofian, Barmak; Dauzhenka, Taras; Lotz, Samuel; McGee, Dwight; Shechter, Sharon; Shrestha, Utsab R.; Wiewiora, Rafal; McDargh, Zachary A.; Pei, Fen; Pal, Rajat; Ribeiro, Joao V.; Wilkerson, Tanner; Sachdeva, Vipin; Gao, Ning; Jain, Shourya; Sparks, Samuel; Li, Yunxing; Vinitsky, Alexander; Zhang, Xin; Razavi, Asghar M.; Kolossvary, Istvan; Imbriglio, Jason; Evdokimov, Artem; Bergeron, Louise; Zhou, Wenchang; Adhikari, Jagat; Ruprecht, Benjamin; Dickson, Alex; Xu, Huafeng; Sherman, Woody; Izaguirre, Jesus A. Share Save
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Alchemical Binding Free Energy Calculations in AMBER20: Advances and Best Practices for Drug Discovery Lee, Tai-Sung; Allen, Bryce K.; Giese, Timothy J.; Guo, Zhenyu; Li, Pengfei; Lin, Charles; McGee, T. Dwight, Jr.; Pearlman, David A.; Radak, Brian K.; Tao, Yujun; Tsai, Hsu-Chun; Xu, Huafeng; Sherman, Woody; York, Darrin M. Share Save
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Mechanism of biomolecular recognition of trimethyllysine by the fluorinated aromatic cage of KDM5A PHD3 finger Pieters, Bas J. G. E.; Wuts, Maud H. M.; Poater, Jordi; Kumar, Kiran; White, Paul B.; Kamps, Jos J. A. G.; Sherman, Woody; Pruijn, Ger J. M.; Paton, Robert S.; Beuming, Thijs; Bickelhaupt, F. Matthias; Mecinovic, Jasmin Share Save
True small molecule STING agonist generates systemic and potent anti-tumor immunity required for effective cancer immunotherapy Kulkarni, Meghana M.; Dwight, Timothy; Marino, Kristen; Allen, Bryce K.; Taimi, Mohammed; Bastos, Cecilia; Lai, Sujen; Koh, Cheryl; Samant, Ramya; Tesar, Bethany; Huang, Huang; Chamberlain, Brian; Rice, James M.; Tan, Dazhi; Lin, Zhixiong; Shechter, Sharon; Li, Stella; Sparks, Sam; Soutter, Holly; Swann, Steven; Sherman, Woody; Winter, Christopher Share Save
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A Water-Bridged Cysteine-Cysteine Redox Regulation Mechanism in Bacterial Protein Tyrosine Phosphatases Bertoldo, Jean B.; Rodrigues, Tiago; Dunsmore, Lavinia; Aprile, Francesco A.; Marques, Marta C.; Rosado, Leonardo A.; Boutureira, Omar; Steinbrecher, Thomas B.; Sherman, Woody; Corzana, Francisco; Terenzi, Hernan; Bernardes, Goncalo J. L. Share Save
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