Chemical Terms - Functions for Cheminformatics
Pharmaceutical research is not just about molecules, it is about realizable molecules having certain properties. The available set of computable properties is growing, each function usually calculates a specific physicochemical parameter. These functions, like partial charge distribution, pKa , logD carry important chemical information, but the most interesting questions today are more complex. Many questions are related to ADMET. Will a planned specific compound be absorbed well, what are its major metabolites, how will it behave in a certain reaction, will it be biologically active?