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.
Prakash Rathi is currently an Augmented Drug Design Engineering Lead at AstraZeneca.
Recent publications:
Rathi et al., “Practical High-Quality Electrostatic Potential Surfaces for Drug Discovery Using a Graph-Convolutional Deep Neural Network”; Journal of Medicinal Chemistry, 2020
https://pubs.acs.org/doi/pdf/10.1021/acs.jmedchem.9b01129
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
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