TY - GEN A1 - Meyer, Holger A1 - Moll, Sebastian A1 - Cordes, Frank A1 - Weber, Marcus T1 - ConFlow - A new space-based Application for complete Conformational Analysis of Molecules N2 - 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. KW - conformational space KW - metastability KW - hypercubes Y1 - 2009 UR - https://opus4.kobv.de/opus4-matheon/frontdoor/index/index/docId/610 UR - https://nbn-resolving.org/urn:nbn:de:0296-matheon-6101 ER -