Paul W. Finn, Dan Halperin, Lydia E. Kavraki, et al.  Home/Search
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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... (Update)
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.... with optimization and clustering) have been used to sample conformational spaces of ligands and identify their low energy conformations [FHK96]. But they do not attempt to connect the sampled conformations into a network. PCRs are a rather direct extension of the...
...is geometric modeling of molecules. Our software package is part of a toolbox aimed to support the chemist in the drug design process [12], 13] The basic geometric model of a molecule that we use is the so called hard sphere model where every atom is represented by a...
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BibTeX entry: (Update)
P. Finn, D. Halperin, L.E. Kavraki, J.-C. Latombe, R. Motwani, C. Shelton, and S. Venkatasubramanian. Geometric manipulation of flexible ligands. In M. Lin and D. Manocha, editors, LNCS Series -- 1996 ACM Workshop on Applied Comp. Geometry. 1148:67--78, Springer-Verlag, 1996. http://citeseer.nj.nec.com/finn96geometric.html More
@inproceedings{ finn96geometric,
author = "Paul W. Finn and Dan Halperin and Lydia E. Kavraki and Jean-Claude Latombe and Rajeev Motwani and Christian R. Shelton and Suresh Venkatasubramanian",
title = "Geometric Manipulation of Flexible Ligands",
booktitle = "{WACG}",
pages = "67-78",
year = "1996",
url = "citeseer.nj.nec.com/finn96geometric.html" }
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