256th ACS Meeting, Boston, MA
August 19, 2018 to August 23, 2018
Schrödinger scientists will be participating in the 256th ACS National Meeting & Exposition in Boston, MA from August 19-23, 2018. Be sure to stop by our booth, #2112, to see a demo and to speak with Schrödinger scientists. There are also a number of Schrödinger-related presentations, please find a listing below for your convenience.
Sunday, August 19
11:20 AM | COMP, Faneuil, Westin Boston Waterfront Achieving a high level of accuracy in modeling protein-ligand binding Edward Harder, Chuanjie Wu, Wolfgang Damm, Anna Roos, Mark Reboul, James Stevenson, Robert Abel |
6:30 PM | CINF, Galleria, Westin Boston Waterfront Easy exploration of synthetically accessible chemical space via synthesis-aware enumeration, #41 Ivan Tubert-Brohman, Kyle David Konze, Sathesh Bhat, Shawn Watts |
Monday, August 20
8:00 PM | CINF, Exhibit Hall B2/C, Boston Convention & Exhibition Center Easy exploration of synthetically accessible chemical space via synthesis-aware enumeration, #41 Ivan Tubert-Brohman, Kyle David Konze, Sathesh Bhat, Shawn Watts |
8:00 PM | COMP, Exhibit Hall B2/C, Boston Convention & Exhibition Center Deep neural networks for recognition and transcription of chemical structure images, #345 Joshua Staker, Kyle Marshall, Robert Abel, Carolyn McQuaw |
8:00 PM | COMP, Exhibit Hall B2/C, Boston Convention & Exhibition Center Novel and rigorous free energy perturbation approach to estimate binding affinity of ligands with multiple protonation states, #243 Cesar de Oliveira, Haoyu Yu, Wei Chen, Robert Abel, Lingle Wang |
8:00 PM | COMP, Exhibit Hall B2/C, Boston Convention & Exhibition Center Robust ensemble docking with WScore, #295 Steven Jerome, Robert Murphy, Matt Repasky, Richard A. Friesner |
Tuesday, August 21
4:10 PM | MEDI, Ballroom West, Boston Convention & Exhibition Center Opportunities for advanced computational modeling in GPCR drug discovery Andrea Bortolato, Kai Zhu, Kenneth W. Borrelli, Thijs Beuming, Ishita Aloni, Robert Abel |
6:00 PM | COMP, Exhibit Hall B1, Boston Convention & Exhibition Center, #345 Deep neural networks for recognition and transcription of chemical structure images Joshua Staker, Kyle Marshall, Robert Abel, Carolyn McQuaw |
6:00 PM | COMP, Exhibit Hall B1, Boston Convention & Exhibition Center, #243 Novel and rigorous free energy perturbation approach to estimate binding affinity of ligands with multiple protonation states Cesar de Oliveira, Haoyu Yu, Wei Chen, Robert Abel, Lingle Wang |
6:00 PM | COMP, Exhibit Hall B1, Boston Convention & Exhibition Center, #295 Robust ensemble docking with WScore Steven Jerome, Robert Murphy, Matt Repasky, Richard A. Friesner |
Wednesday, August 22
8:55 AM | COMP, Douglass, Westin Boston Waterfront Improving reliability of ensemble docking through automated ensemble selection and protein reorganization energy estimation Olivia Pierce, Steven Jerome, Matt Repasky |
9:20 AM | COMP, Douglass, Westin Boston Waterfront Challenges and opportunities for GPU-enabled shape screening of large scale, synthetically-tractable compound libraries Matt Repasky, Chris Von Bargen, Steve Dixon, Ramakrishna Annabhimoju |
1:30 PM | COMP, Douglass, Westin Boston Waterfront Accurate calculation of relative binding free energies between ligands with different net charges Wei Chen, Yuqing Deng, Ellery Russell, Anthony Clark, Jennifer L. Knight, Robert Abel, Lingle Wang |
Thursday, August 23
8:55 AM | COMP, Douglass, Westin Boston Waterfront GPGPU enhanced binding site similarity determination Matt Repasky, Volodymyr Babin, John Shelley |
11:00 AM | COMP, Douglass, Westin Boston Waterfront Retrospective study to assess selectivity among phosphodiesterases (PDE’s) families using FEP+ Francesca Moraca, Ana Negri |
*Agenda is subject to change
Data Analysis and Visualization, Lead Optimization, Target Validation and Structural Enablement