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 AMCOMP, 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 PMCINF, Galleria, Westin Boston Waterfront
Easy exploration of synthetically accessible chemical space via synthesis-aware enumeration, #41
Ivan Tubert-BrohmanKyle David Konze, Sathesh Bhat, Shawn Watts


Monday, August 20

8:00 PMCINF, 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 PMCOMP, Exhibit Hall B2/C, Boston Convention & Exhibition Center
Deep neural networks for recognition and transcription of chemical structure images, #345
Joshua StakerKyle Marshall, Robert Abel, Carolyn McQuaw
8:00 PMCOMP, 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 PMCOMP, 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 PMMEDI, 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 PMCOMP, 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 PMCOMP, 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 PMCOMP, 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 AMCOMP, 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 AMCOMP, 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 PMCOMP, 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 AMCOMP, Douglass, Westin Boston Waterfront
GPGPU enhanced binding site similarity determination
Matt Repasky, Volodymyr Babin, John Shelley
11:00 AMCOMP, 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