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Geometric manipulation of flexible ligands

By Paul W. Finn, Dan Halperin, Lydia E. Kavraki, Jean-claude Latombe and et al. Rajeev Motwani


In recent years an effort has been made to supplement traditional methods for drug discovery by computer-assisted "structure-based design." The structure-based approach involves (among other issues) reasoning about the geometry of drug molecules (or ligands) and about the different spatial conformations that these molecules can attain. This is a prehminary report on a set of tools that we are devising to assist the chemist in the drug design process. We describe our work on the following three topics: (i) geometric data structures for representing and manipulating molecules; (ii) conformational analysis--searching for lowenergy conformations; and (iii) pharmacophore identification--searching for common features among different hgands that exhibit similar activity

Publisher: Springer-Verlag
Year: 1996
OAI identifier: oai:CiteSeerX.psu:
Provided by: CiteSeerX
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