Chemical Terms - Functions for Cheminformatics

poster · 13 years ago
by Gy├Ârgy Pirok, et al (ChemAxon)
Calculator Plugins (logP logD pKa etc...)

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?