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.
Author: | Holger Meyer, Sebastian Moll, Frank Cordes, Marcus Weber |
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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) |
ZIB-Reportnumber: | 06-31 |