Changing drug discovery one ratio of partition functions at a time. To characterize biophysical interactions between small molecules and their targets. Help us reach one million volunteers. Rational design of small molecules. Kinase inhibitor selectivity and design.

Important recent papers in computational and theoretical chemistry. A free resource for scientists run by scientists. Wednesday, March 14, 2018. L Zhang, J Han, H Wang, R Car, Weinan E. simulate liquid water using ab initio. FF transferability, however, is likely where .

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I am a tech lead at Schrödinger. Working on machine learning research and LiveDesign. LiveDesign is a plugable collaboration environment for computational science, which enables medicinal chemists push button access to the best chemical models. Recently I was a visiting researcher at the Pande Lab. Working on using deep learning techniques for drug discovery. During that time we posted MoleculeNet. A benchmarking paper analyzing machine learning techniques for chemoinformatics.

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