Automated Property Profiling for Cellular Drug Delivery
Edward H. Kerns, Li Di · Humana Press eBooks · 2004
Drug discovery research has been primarily focused on structure-activity relationships (SAR). Compounds from libraries are screened for activity and the “hits” are used as the starting point for the synthesis of analogs that explore the chemical space around the core structure in order to increase activity. Thus, the relationship of structure to function is mapped using various bio-assays of increasing sophistication. Molecular modeling assists in the planning of structural modifications by visualizing the active site of the target protein and modeling small-molecule structures that would have higher binding affinity for the target. These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.