We are developing new algorithms for molecular docking. We frequently use MidasPlus to analyze the quality of the ligand:receptor orientations generated by DOCK. The existing algorithm for generating ligand orientations suffers from having non-intuitive parameters and unpredictable sampling. Our new algorithm requires fewer parameters and samples exhaustively. We are attempting to implement qualitative features of solvation into a simple scoring function that assessed the goodness of fit between and ligand and receptor.

Agency
National Institute of Health (NIH)
Institute
National Center for Research Resources (NCRR)
Type
Biotechnology Resource Grants (P41)
Project #
5P41RR001081-19
Application #
5222424
Study Section
Project Start
Project End
Budget Start
Budget End
Support Year
19
Fiscal Year
1996
Total Cost
Indirect Cost
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