Schrödinger scientists will be attending and presenting at the 243rd ACS National Meeting & Exposition in San Diego, California from March 25-29th.
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, Phase Shape for shape-based modeling, and Field-Based QSAR. 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, as will Schrödinger's new enterprise informatics program, Seurat.
Agenda
Sunday, March 25
8:30 am, Room 28E, San Diego Convention Center
Generation of receptor structural ensembles for virtual screening using binding site shape analysis and clustering
David Osguthorpe, Woody Sherman, Arnold Hagler
4:45 pm, Room 28E, San Diego Convention Center
Consensus Induced Fit Docking (cIFD): An approach for binding site optimization using multiple simultaneous ligands to improve chemical coverage in virtual screening
Ori Kalid, Sharon Shechter, Dora Warshaviak, Woody Sherman
7:00 pm, Hall D, Poster #131, San Diego Convention Center
Insights into the structural features of BACE: Comparison of the isozymes
Divya Ramamoorthy, Wayne Guida
Monday, March 26
1:25 pm, Room 25C, San Diego Convention Center
Molecular visualization apps in education and research
Jason Vertrees, Blaine Bell, Woody Sherman
2:05 pm, Room 28A, San Diego Convention Center
Progress in computational methods for structure based drug design
Richard Friesner
3:35 pm, Room 28C, San Diego Convention Center
Close sulfur-oxygen contacts: Conformational analysis of small molecule crystals and improved force field treatment
Dmitry Lupyan, Yuriy Abramov, Woody Sherman
8:00 pm, Hall D, Poster #66, San Diego Convention Center
Molecular visualization apps in education and research
Jason Vertrees, Blaine Bell, Woody Sherman
8:00 pm, Hall D, Poster #131, San Diego Convention Center
Insights into the structural features of BACE: Comparison of the isozymes
Divya Ramamoorthy, Wayne Guida
Tuesday, March 27
5:30 pm, Hall E, Poster #346, San Diego Convention Center
1-deoxy-D-xylulose-5-phosphate synthase (DXS), substrate binding study and as a target for antimalarial drugs
Sumit Handa, Divya Ramamoorthy, Tyler Spradling, Wayne Guida, David Merkler
6:00 pm, Hall C, Poster #356, San Diego Convention Center
Predicting H3 loops in antibody homology models
Colleen Murrett, Richard Friesner
6:00 pm, Hall C, Poster #365, San Diego Convention Center
Monte-Carlo methods in sampling of protein-ligand binding conformations
Joseph Bylund, Richard Friesner
6:00 pm, Hall C, Poster #423, San Diego Convention Center
Molecular dynamics simulations on FabH reveal a new binding site: Validation by alanine scanning studies and docking protocols
Divya Ramamoorthy, Wayne Guida
6:00 pm, Hall C, Poster #448, San Diego Convention Center
In silico mutagenesis of Rubisco using the protein local optimization program and comparison against crystal structures
Edward Miller, Richard Friesner
Wednesday, March 28
11:15 am, Room 6F, San Diego Convention Center
Loop prediction and homology modeling of G-protein coupled receptors
Dahlia Goldfeld, Kai Zhu, Thijs Beuming, Richard Friesner
2:30 pm, Room 28E, San Diego Convention Center
Falcipain-2 inhibitors: Structure-based drug design, solvent thermodynamics,
reactivity analysis
Falgun Shah, Jiri Gut, Philip Rosenthal, Devleena Shivakumar, Woody Sherman,
Mitchell Avery
4:35 pm, Room 29C, San Diego Convention Center
New adaptive approach for accurate structure-based ranking of congeneric series: A computational lead optimization strategy
Goran Krilov, Robert Abel, Byungchan Kim, Ramy Farid
6:00 pm, Hall D, Poster #296, San Diego Convention Center
Mechanistic investigation of 2H2O (aq) → 2H2 (g) + O2 (g) catalysis by mono-nuclear ruthenium complexes using empirical correction schemes to DFT for transition metal containing systems
Thomas Hughes, Richard Friesner
Thursday, March 29
9:00 am, Room 29C, San Diego Convention Center
Development of an empirical scoring function for calculating protein-ligand binding affinities
Richard Friesner
2:35 pm, Room 29C, San Diego Convention Center
Metadynamics approach to understand the free energy surface of the kinase activation loop transition in Parkinson's disease mutation G2019S in LRRK2
Soumya Ray, Min Liu, Gregory Cuny, Marcie Glicksman, Woody Sherman