258th ACS Meeting, San Diego, CA
August 25, 2019 to August 29, 2019
Schrödinger scientists will be participating in the 258th ACS National Meeting & Exposition in San Diego, CA from August 25-29, 2019. Be sure to stop by our booth, #1419, to see a demo and to speak with Schrödinger scientists. For registration information or to learn more about this event, please click here.
Sunday, August 25
02:00 PM | COMP, Gaslamp 2, Omni San Diego Hotel Multiscale modeling for the materials and pharmaceutical industries John Shelley |
07:00 PM | MEDI, Exhibit Hall A, San Diego Convention Center Discovery of potent hits and solving ADME challenges with free energy perturbation and deep learning, #163 Sayan Mondal, Robert Abel, Yuqing Deng, Shulu Feng, Phani Ghanakota, Jeremy Greenwood, Ed Harder, Byungchan Kim, Karl Leswing, Salma Rafi, Lingle Wang, Chuanjie Wu, Yujie Wu |
Monday, August 26
03:35 PM | COMP, Gaslamp 3, Omni San Diego Hotel Leveraging synthetically-aware enumeration strategies and free energy simulations in drug discovery campaigns Jennifer Lynn Knight, Robert Abel, Sathesh Bhat, Pieter Bos, Kyle Konze, Lingle Wang |
Tuesday, August 27
07:00 PM | CATL, Exhibit Hall B, San Diego Convention Center High throughput in silico reaction screening for tailored catalytic reactivity and selectivity, #262 Thomas Mustard, Art Bochevarov, Jacob Gavartin, Mathew Halls, Thomas Hughes, Leif Jacobson, H. Shaun Kwak, Tsuguo Morisato, Sudharsan Pandiyan |
07:00 PM | CATL, Exhibit Hall B, San Diego Convention Center Surface reactivity and stability of core-shell solid catalysts from ab initio combinatorial calculations, #265 Thomas Mustard, Alexandr Fonari, Jacob Gavartin, Alexander Goldberg, Mathew Halls, H. Shaun Kwak, Tsuguo Morisato, Sudharsan Pandiyan |
Wednesday, August 28
08:55 AM | COMP, Gallery 3A, Omni San Diego Hotel Rigorous free energy perturbation approach to estimating relative binding affinities between ligands with multiple protonation and tautomeric states Cesar de Oliveira, Robert Abel, Wei Chen, Lingle Wang, Haoyu Yu |
Thursday, August 29
08:00 AM | CATL, Room 1A, San Diego Convention Center Automated high throughput in silico reaction screening for design and discovery of enhanced reactivity and tailored chemo-, regio-, and stereo-selectivity Thomas Mustard, Art Bochevarov, Jacob Gavartin, Mathew Halls, Thomas Hughes, Leif Jacobson, H. Shaun Kwak, Tsuguo Morisato, Sudharsan Pandiyan |
*Agenda is subject to change
Data Analysis and Visualization, Lead Optimization, Target Validation and Structural Enablement