Dr Prakash Rathi
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 Research Associate in the Computational and Chemo-Informatics group at Astex Pharmaceuticals, UK.
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, 59, 6891-6902.
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, 60, 4036-4046.
