AClAP, Autonomous hierarchical agglomerative Cluster Analysis based protocol to partition conformational datasets

Volume: 22, Issue: 14, Pages: 58 - 65
Published: Jul 10, 2006
Abstract
Motivation: Sampling the conformational space is a fundamental step for both ligand-and structure-based drug design. However, the rational organization of different molecular conformations still remains a challenge. In fact, for drug design applications, the sampling process provides a redundant conformation set whose thorough analysis can be intensive, or even prohibitive. We propose a statistical approach based on cluster analysis aimed at...
Paper Details
Title
AClAP, Autonomous hierarchical agglomerative Cluster Analysis based protocol to partition conformational datasets
Published Date
Jul 10, 2006
Volume
22
Issue
14
Pages
58 - 65
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