Drug Discovery

New and Repurposing Drug Candidate Screening

We use our own drug discovery platform and advanced screening methodologies to screen 1000s of drug candidates for specific disease/targets. Our computational multi-target multi-ligand screening methodology is based on a three stage process, starting from docking to full atomistic molecular dynamics and finally meta-dynamics based free energy of binding calculations. We use advanced scoring function to go from one step to another that provides highly quantitative predictions. Therefore, the drug candidates predicted from our platform are highly specific to the target and so is the efficacy. Along with this we also provide solutions towards solubility predictions, computer generated drug like (similar) molecules using machine learning methods, predict synthesizability and toxicity.

Structure Property Predictions

Our unique computational modelling method quantifies the physicochemical properties of chemical compounds to prioritize a large number of molecules for virtual screening protocol. The software overcomes the limitation of high throughput computation and generates systemic and cost-effective solutions through computer simulations and machine learning approach. Structure and properties are highly related for biological systems and chemical compounds as well. Therefore, understanding the structures (e.g., protein structure prediction) and prediction the structure related function help us in designing new compounds. We provide solutions and services in this area and help in designing new therapeutics.

Drug Formulation and Delivery

We provide solutions and services in predicting formulations and its stability for injectables and liposome (nanoparticle) based delivery systems. We have also worked on delivery of gene using polymeric and exosomal delivery vectors. Another major challenge in drug industry is polymorphism. We use our own algorithms and protocol based on quantum chemical calculations and Monte Carlo simulations, enabling us to predict the polymorphs and its dynamics.

Computational Biology

With the ever-growing knowledge about the pathways, structure-function of proteins,nucleic acids and, human genome data, pharmaceutical companies face challenging tasks in handling and understanding/correlating these to outcomes. Prescience provides solutions and service in understanding biological data through analytics and computer simulations. Our in-house computational biology platform has integrated diverse solutions and highly experienced team help in predictions, mechanistic understanding of biological processes, drug interactions, enzyme actions, and many more.