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ConFlow? A new space-based Application for complete Conformational Analysis of Molecules

Please always quote using this URN: urn:nbn:de:0297-zib-9258
  • Biochemical interactions are determined by the 3D-structure of the involved components - thus the identification of conformations is a key for many applications in rational drug design. {\sf ConFlow} is a new multilevel approach to conformational analysis with main focus on completeness in investigation of conformational space. In contrast to known conformational analysis, the starting point for design is a space-based description of conformational areas. A tight integration of sampling and analysis leads to an identification of conformational areas simultaneously during sampling. An incremental decomposition of high-dimensional conformational space is used to guide the analysis. A new concept for the description of conformations and their path connected components based on convex hulls and {\em Hypercubes}is developed. The first results of the {\sf ConFlow} application constitute a 'proof of concept' and are further more highly encouraging. In comparison to conventional industrial applications, {\sf ConFlow} achieves higher accuracy and a specified degree of completeness with comparable effort.

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Author:Holger Meyer, Sebastian Moll, Frank Cordes, Marcus Weber
Document Type:ZIB-Report
Tag:conformational-analysis in-silico-screening drug-design
MSC-Classification:92-XX BIOLOGY AND OTHER NATURAL SCIENCES / 92-08 Computational methods
92-XX BIOLOGY AND OTHER NATURAL SCIENCES / 92Cxx Physiological, cellular and medical topics / 92C40 Biochemistry, molecular biology
Date of first Publication:2006/06/15
Series (Serial Number):ZIB-Report (06-31)
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