COMPTuesday, 30 August 2005

1:30 PM-4:45 PM Washington DC Convention Center -- 151A, Oral
Structure Based Design
Emerging Methods
Organizer:Akbar Nayeem
Organizer, Presiding:Shashidhar N. Rao
1:30 PMStructure-based drug design for nuclear hormone receptors
Stanley R. Krystek Jr., Lawrence G. Hamann, Mark E. Salvati, Aaron Balog, Jack Hunt, James Li, Mark Manfredi, Rogelio Martinez, Akbar Nayeem, Alexandra Nirschl, Dacia Pickering, Dora Schnur, Weifeng Shan, Chongqing Sun, Donna Wei, Hong Zhu
2:00 PMDecoupling torsional and Cartesian alignment: Applications to pharmacophore alignment problems
Robert D. Clark, Edmond Abrahamian, Alexander Strizhev, Philippa RN. Wolohan, Charlene Abrams
2:30 PMAccurate prediction of binding modes and binding affinities of protein-ligand complexes
Richard A. Friesner
3:00 PMIntermission
3:15 PMPhysics-based methods in virtual screening: Factors impacting practical application
Deepak Singh, Nan-jie Deng
3:45 PMDirect calculation of absolute free energies of ligand binding without knowledge of the bound state
Michael R. Shirts, Guha Jayachandran, Hideaki Fujitani, Christopher D. Snow, Vijay S. Pande
4:15 PMPanel Discussion: Akbar Nayeem, Moderator

Previous Session -- Structure Based Design

Symposium Grid -- Division of Computers in Chemistry -- Session Listing

Symposium Grid -- Biotech -- Session Listing

The 230th ACS National Meeting, in Washington, DC, Aug 28-Sept 1, 2005