Integrated drug discovery

→ Drug Discovery → Integrated drug discovery

We provide Integrated Drug Discovery Services till the IND stage using in-house cutting-edge AI / ML tools and CADD (Computer-Aided Drug Design). We integrate the latest technologies in the drug discovery pipeline process which helps to come up with potential drug candidates in considerably less time and will avoid more number of chemicals synthesis and biology processes thus effectively reducing the cost and time.

Ligand Protein Binding - Computational Drug Discovery — Ligand – Protein Binding using Computational chemistry tool

We will provide Drug Discovery services for any disease including Oncology, Immuno-Oncology, Cardio-Vascular, CNS disorders, Rare diseases, metabolic disorders, and infectious diseases.

We first validate the druggability of the target using AI and in silico methods and also the druggable pockets in a protein using static and molecular dynamic methods. Then, we perform large scale virtual screening, fragment-based methods using CADD and AI / Deep learning DL methods to identify the hits for the druggable pocket. The hits will be scrutinized using in-house ADME and toxicity tools to identify the druggable compounds and proceed for synthesis and biological testing. The active compounds and their scaffolds will be tested for the toxicity and the non-toxic scaffolds will be enumerated with a library of fragments using RNN deep learning and cheminformatics methods. (If the active compounds are toxic, we do scaffold hopping to identify the non-toxic scaffolds).

Molecular dynamics - Drug Discovery - Computational Chemistry — Molecular dynamics – Drug Discovery – using Computational Chemistry tools

Our AI engine contains predictive models like permeability, plasma stability, plasma protein binding, solubility, hERG channel activity, toxicity (Geno-toxicity, hepatotoxicity, renal toxicity, etc), stability models, etc.

Using this engine, we filter the enumerated library and select only the drug-like compounds for molecular docking and binding energy calculations. Further, the best compounds will be taken forward to the most accurate in silico method – free energy perturbations (FEP), then identifying the tight binders with high druggability and proceeded to synthesis and biological testing.