Abstract
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 preliminary 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 low-energy conformations; and (iii) pharmacophore identification—searching for common features among different ligands that exhibit similar activity.
Work on this paper has been supported by a grant from Pfizer Central Research. Work on this paper by Rajeev Motwani has been supported by an Alfred P. Sloan Research Fellowship, an IBM Faculty Partnership Award, an ARO MURI Grant DAAH04-96-1-0007, and NSF Young Investigator Award CCR-9357849, with matching funds from IBM, Schlumberger Foundation, Shell Foundation, and Xerox Corporation. Work reported in Section 2.2 has been supported by ARO MURI Grant DAAH04-96-1-0007.
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Finn, P.W. et al. (1996). Geometric manipulation of flexible ligands. In: Lin, M.C., Manocha, D. (eds) Applied Computational Geometry Towards Geometric Engineering. WACG 1996. Lecture Notes in Computer Science, vol 1148. Springer, Berlin, Heidelberg. https://doi.org/10.1007/BFb0014486
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DOI: https://doi.org/10.1007/BFb0014486
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