From structure to recognition principles: mining in crystal data as a prerequisite for drug design.

摘要: The discovery of novel leads and their subsequent optimization into development compounds is the key element in any drug process. During last several years, substantial efforts have been dedicated to establishment high-throughput screening technologies (HTS) (Houston Banks 1997). Computer tools developed drive robotic systems fully automate speed up experimental testing along with a sophisticated selection used various assays. Testing entire libraries within weeks or even days now feasible. However, initial euphoria that was pronouncing end rational knowledge-based approach lead has superseded by more realistic view, mainly as result considerable costs involved disappointingly low hit rates (Lahana 1999).