Simplified, interpretable graph convolutional neural networks for small molecule activity prediction
- 2021
- J. Comput. Aided Mol. Des.
My ultimate goal is to emulate the world in a nutshell. With that goal out of the reach (temporarily), I settle for molecular dynamics simulations on biological systems. Working in Healthcare and Life Sciences, I have the privilege of working with top notch scientist in computational biophysics, healthcare and AI. With the combined expertise, novel algorithms, molecule designs, and computational tools are made to solve real world problems. My expertise is on drug discovery, protein folding, protein-membrane interactions, protein-protein interactions and protein-material interactions. Most notably, I have had three major projects in the past: (1) the invention of a fast membrane-protein free energy calculation method; (2) the identification of the coevolution of two subdomains in Huntingtin protein; and (3) the creation of CASTELO.