Schrödinger scientists will be attending and presenting at the 242nd ACS National Meeting & Exposition in Denver, Colorado from August 29 - September 1.
Visit our booth to learn about Schrödinger's full suite of drug discovery software, including the industry-leading Glide for flexible ligand docking, and Induced-fit (IFD) algorithm for modeling receptor flexibility. Also featured at this exhibit are Phase for ligand-based pharmacophore modeling, and Canvas, a full-featured chemoinformatics package. Jaguar, a high-performance quantum mechanical package, and MacroModel, a comprehensive molecular modeling program with particular strengths in conformational analyses will also be exhibited. The complete line of small molecule modeling and drug discovery tools will be available for hands-on demonstration. Schrödinger's all-purpose modeling and visualization environment, Maestro, will be distributed to all academic users at no charge.
Agenda
Sunday, August 28
3:00 pm, Room 301, Colorado Convention Center
OPLS2.0: Bringing coverage of small molecule chemical space within reach
Edward Harder, Wolfgang Damm, Jon Maple, Mark Reboul, Richard Friesner
Monday, August 29
9:00 am, Room 401, Colorado Convention Center
Thermodynamic characterization of water molecules at the surface of proteins
Thijs Beuming, Robert Abel, Byungchan Kim, Woody Sherman
10:00 am, Room 401, Colorado Convention Center
New approaches for accurate modeling of water displacement and reorganization in drug-receptor binding
Goran Krilov, Robert Abel, Byungchan Kim, Ramy Farid, Richard Friesner
4:30 pm, Room 301, Colorado Convention Center
Protein binding site characterization using fingerprints derived from geometric patterns of interaction motifs
Chris Higgs, Woody Sherman
Tuesday, August 30
10:45 am, Room 302, Colorado Convention Center
Structure-based prediction of cytochrome P450 sites of metabolism using induced fit docking and intrinsic reactivity
Woody Sherman, Tyler Day, John Shelley, Mee Shelley, David Rinaldo, Ramy Farid
6:00 pm, Poster #239, Hall D Colorado Convention Center
Identification of a new binding site in FabH using moleular dynamics simulations and validation by docking studies
Divya Ramamoorthy, Wayne C Guida
Wednesday, August 31
8:30 am, Room 304, Colorado Convention Center
Structure-based prediction of protein-protein interactions on a genome-wide scale
Qiangfeng C Zhang, Donald Petrey, Lei Deng, Andrea Califano, Barry Honig
4:45 pm, Room 302, Colorado Convention Center
Rapid shape-based alignment and virtual screening method based on atom-pair similariites
Madhavi Sastry, Jianxin Duan, Steve Dixon, Woody Sherman
Thursday, September 1
9:30 am, Room 304, Colorado Convention Center
Characterization of protein-protein binding interfaces using molecular dynamics, binding site detection, druggability assessment, and properties of interfacial water molecules
Thijs Beuming, Dima Lupyan, Veerabahu Shanmugasundaram, Woody Sherman
11:15 am, Room 302, Colorado Convention Center
Modeling protein-ligand binding and protein structure
Robert Abel, Noeris Salam, Byungchan Kim, Goran Krilov, Jianing Li, Kai Zhu, Yixiang Cao, Yuqing Deng, Yujie Wu, Teng Lin, Tyler Day, Matt Repasky, Ken Borrelli, Suwen Zhao, John Shelley, Woody Sherman, Ramy Farid, Richard Friesner