Scientist (Cheminformatics & Computational Chemistry)

1 day ago

Hyderabad Telangana, India Aganitha AI Full time

**Join us and contribute to the discovery of medicines that will impact lives**:
**Hyderabad, India**:
**About Aganitha**:
**Accelerate drug discovery and development for Biopharma and Biotech R&D with**_in silico_** solutions leveraging Computational Biology & Chemistry, High throughput Sciences, AI, ML, HPC, Cloud, Data, and DevOps.**
- In silico_ solutions are transforming the biopharma and biotech industries. Our cross-domain science and technology team of experts embark upon and industrialize this transformation. We continually expand our world-class multi-disciplinary team in Genomics, AI, and Cloud computing, accelerating drug discovery and development. What drives us is the joy of working in an innovation-rich, research-powered startup bridging multiple disciplines to bring medicines faster for human use. We are working with several innovative Biopharma companies and expanding our client base globally. Read about how and what solutions we build.
- Aganitha (अगणित): “countless” or “limitless” in Sanskrit serves as a reminder and inspiration about the limitless potential in each one of us. Come join us to bring out your best and be limitless_

**Key Responsibilities**:
**Work with R&D teams of our Biopharma clients, and collaborate with a team of Biologists, Medicinal Chemists, Computational Biologists, Data Scientists, Data Engineers, Web Developers, Cloud Engineers, and Solution Architects to create the next generation of innovative computational chemistry solutions for target discovery and validation.**
- Drive lead discovery projects by proposing a testable hypothesis
- Investigate statistical approaches for analysis of High Throughput Screening (HTS) data
- Participate in collecting, quality control, normalization, modeling, and other such detailed analyses of specific HTS and/or ‘omics data sets
- Development of processes and customizable workflows that can be adapted and applied across the portfolio
- Implement compound library design, QSAR, docking, virtual screening, molecular fragmentation, structure-based drug design, pharmacophore generation, and analysis, or multi-parameter optimization
- Leverage structure-based and ligand-based design techniques like protein modeling, virtual screening, QSAR, molecular dynamics simulations

**Desired Skills / Expertise**:

- Expertise in DFT, QM/MM, and Cheminformatics
- Experience with computational chemistry software, such as protein structure viewers, ChemAxon toolkits, RDKit, and KNIME
- Experience in the use of open-source and proprietary databases, such as ChEMBL, PubChem, PDB, Uniprot, AlphaFoldDB, Dotmatics, LiveDesign, and OpenTargets
- Working knowledge of data mining platforms (Spotfire, R shiny, Stardrop, etc.)
- Excellent communication skills with 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, free energy perturbation, QSAR, DMPK models

**Educational Qualifications**:

- Masters or Ph.D. in Chemistry with focus on computational methods

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