Sustaining Innovation Alumni

Dr Prakash Rathi

CCI-Structural Bioinformatics, Astex Pharmaceuticals

Accurate scoring of protein-ligand interactions remains a challenging task and needs significant improvements in order to be reliably used in structure based drug design (SBDD). Building upon our expertise in knowledge-based scoring functions this project aimed to develop improved scoring function for protein ligand interactions. Additionally, several SBDD applications have been developed and implemented including methods for predicting fragment binding positions and water sites on protein structures.

Dr Prakash Rathi is currently a Senior Data and Analytics Engineer (Early Science) at AstraZeneca.

Recent publications:

Verdonk, M. L.; Ludlow, R. F.; Giangreco, I.; Rathi, P. C. Protein-Ligand-Informatics force field (PLIff): towards a fully knowledge driven “force field” for biomolecular interactions. J. Med. Chem., 2016; DOI: 10.1021/acs.jmedchem.6b00716

Rathi, P. C.; Ludlow, R. F.; Hall, R. J.; Murray, C. W.; Mortenson, P. N.; Verdonk, M. L. Predicting “Hot” and “Warm” Spots for Fragment Binding. J. Med. Chem., 2017; DOI: 10.1021/acs.jmedchem.7b00366