Scientist (Cheminformatics & Computational Chemistry)

Role Overview: Join Aganitha in contributing to the discovery of medicines that will impact lives. Aganitha accelerates drug discovery and development for Biopharma and Biotech R&D using in silico solutions that leverage Computational Biology & Chemistry, High throughput Sciences, AI, ML, HPC, Cloud, Data, and DevOps. The team at Aganitha, driven by innovation and research, is focused on bridging multiple disciplines to bring medicines faster for human use. Key Responsibilities: - Work with R&D teams of Biopharma clients and collaborate with a diverse team to create innovative computational chemistry solutions for target discovery and validation. - Identify areas for AI application in Chemistry and Lifesciences, develop novel algorithms for data-driven drug discovery, and propose testable hypotheses for lead discovery projects. - Apply the latest advances in data mining and analysis of large datasets, investigate statistical approaches for High Throughput Screening (HTS) data, and participate in detailed analyses of specific HTS and/or omics data sets. - Develop processes and workflows adaptable across the portfolio, implement compound library design, QSAR, docking, virtual screening, molecular fragmentation, structure-based drug design, pharmacophore generation, and analysis. - Utilize techniques like protein modeling, virtual screening, QSAR, molecular dynamics simulations for structure-based and ligand-based design. Desired Skills / Expertise: - Expertise in DFT, QM/MM, and Cheminformatics. - Experience with computational chemistry software such as protein structure viewers, ChemAxon toolkits, RDKit, KNIME, and databases like ChEMBL, PubChem, PDB, etc. - Working knowledge of data mining platforms like Spotfire, R shiny, Stardrop, etc. - Excellent communication skills and a desire to work in multidisciplinary teams. - Demonstrated expertise in at least two areas from virtual screening/docking, de novo design, compound redesign or optimization, molecular dynamics simulation, Markov State Models, QSAR, DMPK models. Qualification Required: - Masters or Ph.D. in Chemistry with a focus on computational methods.,