Dr. Hwang's web service

PreMetabo (2016-20)

“PreMetabo” is a user friendly software to predict metabolism of drug molecules for helping users to make decision in early stage. It is named by a combination of words ‘prediction’ and ‘metabolism.’ ADME (Absorption, Distribution, Metabolism, and Excretion) properties of drugs or toxicants has been studied to understand their behaviour in human. The software is specifically focused on drug metabolism prediction in the liver. Metabolism prediction results of the software will be useful to understand pharmacodynamic properties of drug and properties related with drug metabolism. Modules in the software predicts selectivity of drug metabolism, site of metabolism, and transport of molecules. Furthermore, the software is designed that users can easily handle each module according to user’s needs, so that each user can easily select and use the modules. Therefore, we expect that PreMetabo will be useful software for the researches such as early phase removal of inappropriate candidates in drug discovery, improving bioavailability of drug molecules, and so forth.

Link

Original by BMDRC (Bioinformatics and Molecular Design Research Center), Korea

PMFF (2014-20)

The Physics-based Molecular Force Field (PMFF) propsed herin is the result of over 25 years of work and was developed by integrating a set of potential energy functions in which each term in an intermolecular potential energy function is derived based on experimental values, such as the dipole moments, lattice energy, proton transfer energy, and X-ray crystal structures.

Link

Original by BMDRC (Bioinformatics and Molecular Design Research Center), Republic of Korea