COMPTuesday, August 24, 2004

1:30 PM-4:50 PM Pennsylvania Convention Center -- 109B, Oral
Docking and Scoring
Scoring Functions
Organizers:Georgia McGaughey
Greg Warren
Organizer, Presiding:Neysa Nevins
1:30 PM Introductory Remarks
1:35 PM PMF scoring revisited
Ingo A. Muegge
2:05 PM Application of HINT interaction scores and Hydropathic Intermolecular Field Analysis (HIFA) to the prediction of ligand binding affinity
Simon F. Semus, Glen E. Kellogg
2:35 PM How well can we score now and where do we go from here: Comprehensive evaluation of 13 scoring functions on 800 protein-ligand complexes and development of new scoring functions
Shaomeng Wang, Renxiao Wang, Xueliang Fang, Chao Yie Yang, Yipin Lu
3:05 PM Intermission
3:15 PM Improving accuracy in protein-ligand affinity calculations
Michael K. Gilson, Chia en Chang, Wei Chen
3:45 PM Potential functions for virtual screening and ligand binding calculations: Some theoretical considerations
Kim A Sharp
4:15 PM End-point free energy calculations: Synergy from continuum solvent and molecular dynamics methods
Jessica M. J. Swanson, J. Andrew McCammon
4:45 PM Concluding Remarks

Previous Session -- Docking and Scoring

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

The 228th ACS National Meeting, in Philadelphia, PA, August 22-26, 2004