Geometric Manipulation of Flexible Ligands (1996)

by Paul W. Finn, Dan Halperin, Lydia E. Kavraki, Jean-Claude Latombe, Rajeev Motwani, Christian Shelton, and Suresh Venkatasubramanian

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 tolls 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.

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Paul W. Finn, Dan Halperin, Lydia E. Kavraki, Jean-Claude Latombe, Rajeev Motwani, Christian Shelton, and Suresh Venkatasubramanian (1996). "Geometric Manipulation of Flexible Ligands." In M. C. Lin and D. Manocha, editors, Applied Computational Geometry: Towards Geometric Engineering (pp. 67-78). papers from the ACM Workshop on Applied Computational Geometry 1996.

Bibtex citation

@incollection{FinHalKavLatMotSheVen96,
   author = "Paul W. Finn and Dan Halperin and Lydia E. Kavraki and Jean-Claude Latombe and Rajeev Motwani and Christian Shelton and Suresh Venkatasubramanian",
   title = "Geometric Manipulation of Flexible Ligands",
   booktitle = "Applied Computational Geometry:  Towards Geometric Engineering",
   year = 1996,
   editor = "M. C. Lin and D. Manocha",
   publisher = "Springer",
   pages = "67--78",
   note = "papers from the ACM Workshop on Applied Computational Geometry 1996",
}