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. {\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. T3 - ZIB-Report - 06-31 KW - conformational-analysis in-silico-screening drug-design Y1 - 2006 UR - https://opus4.kobv.de/opus4-zib/frontdoor/index/index/docId/925 UR - https://nbn-resolving.org/urn:nbn:de:0297-zib-9258 ER -