Open Access

Holger Meyer, Sebastian Moll, Frank Cordes, Marcus Weber

• 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.