Computational Chemistry Services

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 (SBDD), ligand-based drug design, fragment-based drug design, homology modeling, docking & scoring, chemoinformatic analysis and de novo design.

The team providing these computational chemistry services extensively utilizes in-house expertise in software development, chemouration and structural biology for driving molecular design.

Computational Chemistry Services at Jubilant Biosys


  • 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

Molecular Design Collaborations (MDC)

Jubilant’s team of computational chemists empowers drug discovery scientists to deploy ready-to-use models and make faster and wiser decisions:

Computational Chemistry at Jubilant – Molecular Design Collaborations

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Computational Chemistry in Drug Discovery

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The Tools - Used for Computational Drug Discovery 

Tools used for Computational Drug Discovery at Jubilant

  • 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

The People – Providing Expertise in a Range of Computational Chemistry Solutions

Computational Chemists at Jubilant Biosys

  • 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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