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 PMMEDI, 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 PMCATL, 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