| Computational Chemistry |
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| Jubilant Biosys computational chemistry team excels in drug discovery design efforts in collaboration with medicinal chemistry, biology and DMPK teams, by conducting molecular modeling studies - pharmacophore and QSAR modeling, protein structure-based drug design, ligand-based drug design, fragment-based drug design, homology modeling, docking & scoring, chemoinformatic analysis and de novo design. |
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| The team extensively utilizes in-house expertise in software development, chemo-curation and structural biology for driving molecular design. |
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| Achievements |
- The Jubilant modeling group is actively involved in over twenty integrated drug discovery projects and modeling collaborations.
- Molecular modeling and structure-based drug design techniques have been employed in the development of two clinical candidates (GPCR, kinase targets) and a back up candidate (protease target) for clinical trials.
- Jubilant computational chemistry group played a critical role in the design and successful development of multi-kinase inhibitor series for two different projects - Two different, novel and potent lead series of inhibitors for a dual kinase inhibitor program; Two different lead series of novel, potent inhibitors for a triple kinase inhibitor program.
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| Molecular Design Collaborations (MDC) |
Jubilant computational chemistry team empowers drug discovery scientists to deploy ready-to-use models and make faster and wiser decisions:
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| The Tools |
- Jubilant proprietary platforms for drug properties, shape-based searches, protein flexibility analysis and scaffold hopping.
- Extensive databases of drugs and leads from the literature
- Curated small molecule databases containing over 2 million molecules, covering all therapeutically significant target classes: kinases, GPCRs, ion channels, NHRs, PDEs, proteases and a known drug database.
- Schrodinger molecular modeling and CIMPL chemoinformatics software platforms
- Scaffold, bio-isostere and R-group databases derived from target class libraries
- Cloud computing environment developed for virtual screening and calculations
- Internal software tools to facilitate execution of complex modeling tasks
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| The People |
- A strong and highly diverse modeling team, proficient in all relevant aspects of drug design
- Leadership with versatile skills in modeling, experienced in the development of drug candidates and marketed drugs
- Management with over thirty years of combined pharmaceutical industry experience
- Senior leaders with strong publication and patent record, covering diverse therapeutic targets and computational methodologies
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