Chemistry Central Journal Poster presentation Incorporating QSPR in the enumeration of fragment space

The generation of novel bioactive compounds based on existing lead series is a frequently occurring challenge in drug development programs. Bioactivity itself has different aspects which have to be taken into account. While rules based on simple descriptors like Lipinski's rule of five [1] for bioavailability exist, in most cases pharmacologically important properties have to be predicted via statistical models since no direct calculation method is known. For the lead search and optimization phase, the representation of the search space is of crucial importance. Chemical fragment spaces are a relatively new and a promising approach to model the chemical space in a combinatorial way. A chemical fragment space consists of a set of molecular fragments and a set of rules [2][3]. Each fragment ha