ConFlow - A new space-based Application for complete Conformational Analysis of Molecules
Please always quote using this URN:urn:nbn:de:0296-matheon-6101
- 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. 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 Hypercubes is developed. The first results of the ConFlow application constitute a ‘proof of concept’ and are further more highly encouraging. In comparison to conventional industrial applications, 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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URN: | urn:nbn:de:0296-matheon-6101 |
Referee: | Peter Deuflhard |
Document Type: | Preprint, Research Center Matheon |
Language: | English |
Date of first Publication: | 2009/07/21 |
Release Date: | 2009/07/21 |
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Institute: | Freie Universität Berlin |
Zuse Institute Berlin (ZIB) | |
MSC-Classification: | 62-XX STATISTICS / 62Hxx Multivariate analysis [See also 60Exx] / 62H30 Classification and discrimination; cluster analysis [See also 68T10] |
Preprint Number: | 608 |