“Computational Tools for Drug Design in the Absence of Known Structure of the Target Biomolecule.”
A central challenge in the search for a new drug is the analysis of structure-activity relationships—what is it in the structure of the existing compounds that determines that one will be more active than another? How is this information used to design the next compound to synthesize? This talk will illustrate various ways that computational methods aid solving these problems. Although the methods often depend on complex algorithms, the talk will instead focus on examples from research projects. The special characteristics of industrial research will be noted.