Vishwesh Venkatraman

I am an Associate Principal Scientist at Lonza. My research so far has focused on the design and development of tools for the computer-aided design of materials used in solar cells, batteries, organic electronics and for drug development. As part of these efforts I use a combination of quantum chemistry and machine learning.

Publications

For a complete list of publications and citations see https://scholar.google.com/citations?user=BcIvu10AAAAJ&hl=en

On the Value of Popular Crystallographic Databases for Machine Learning Prediction of Space Groups. Venkatraman, V. and Carvalho, P. Acta Materialia, 2022.
Drugsniffer: An open source workflow for virtual screening billions of molecules for binding affinity to protein targets. Venkatraman, V. Colligan, T.H., Lesica, G.T., Olson, D.R., Gaiser, J., Copeland, C., Wheeler, T.J. and Roy, A, Front. Pharm., 2022.
FP-ADMET: a compendium of fingerprint-based ADMET prediction models. Venkatraman, V. J. Cheminf., 13, 75, 2021.
The utility of composition-based machine learning models for band gap prediction. Venkatraman, V. Comp. Mater. Sci., 197, 110637, 2021.
Prediction of Absorption Spectrum Shifts in Dyes Adsorbed on Titania. Venkatraman, V., Yemene, A. E. and de Mello, J. Sci. Rep., 9, 16983 2019.
Rapid, Comprehensive Screening of Ionic Liquids towards Sustainable Applications. Venkatraman, V., Evjen, S. Lethesh K. C., Joshua, J. R., Knuutila, H. and Fiksdahl, A. Sust. Energy Fuels, 3, 2798-2808, 2019.
Designing High-Refractive Index Polymers Using Materials Informatics. Venkatraman, V. and Alsberg, B.K. Polymers, 10(1), 103, 2018.
Evolutionary de novo design of phenothiazine derivatives for dye-sensitized solar cells. Venkatraman, V., Foscato, M., Jensen, V. and Alsberg, B.K. J Mater. Chem. A, 3, 9851-9860, 2015.
Comprehensive comparison of ligand-based virtual screening tools against the DUD data set reveals limitations of current 3D methods. Venkatraman, V, Pérez-Nueno, V.I., Mavridis, L. and Ritchie, D.W., J Chem. Inf. Model. 50 (12), 2079-2093

Software/Databases

A list of some of the software and databases I have created during my research.

ADMET predictor (integrated into DrugSniffer) FPADMET
Dye aggregation predictor Aggregation Predictor
Molecular descriptor calculation KRAKENX
Ionic Liquid Property Explorer ILPE
Protein-Protein docking LZERD
Dye aggregation database Dye Aggregation Database
de novo design of molecules DENOPTIM
Composition-based prediction of crystallographic symmetryCOSY
Fingerprint-based molecular activity prediction FPMAP

Hobbies/Interests

I am a big fan of economy of motion and practice it every chance I get. In keeping with this theme, I am influenced by the likes of Jerome Klapka Jerome (The Idle Thoughts of an Idle Fellow, Three Men in a Boat) and Oscar Wilde

To do nothing at all is the most difficult thing in the world, the most difficult and the most intellectual.

I am a big comic fan and will read anything that is well drawn, story nothwithstanding. I used to play computer games (still do occasionally) but since I suck at it, decided to design them instead. So my current focus is on browser-based games that I hope to release soon.