Prediction of physico-chemical properties during early drug discovery
Every property (physical, chemical and biological) of a chemical compound depends on the molecular structure of that specific compound in question. Therefore, rapid and accurate in silico approaches to assess physicochemical properties of molecules are key in early drug discovery programs. ChemAxon’s calculator technology, used by pharma companies, provides a wide range of structure-based physico-chemical predictions as well as modelling tools for synthetic, computational and medicinal chemists. They are available in all our desktop applications and are accessible via workflow management systems, such as KNIME, Pipeline Pilot and Spotfire, that is armed with advanced visualization techniques.
The webinar will focus on the implementation of ChemAxon’s calculator tools in virtual reaction enumeration, NMR prediction, ADME studies, trainable pKa, logP, logD prediction, and also their usage in human drug metabolism estimation.