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Your partner in science for end-to-end CRDMO solutions

Computational Chemistry

The Jubilant Biosys Computational Chemistry team excels in drug discovery design efforts in collaboration with the medicinal chemistry, biology and DMPK teams, by conducting molecular modeling studies – ligand-based drug design approaches (LBDD, pharmacophore and QSAR modeling), protein structure-based drug design (SBDD,  homology modeling, docking and scoring), fragment-based drug design, chemoinformatic analysis and de novo design.

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

computational chemistry services


  • The Jubilant modeling group is actively involved in over twenty integrated drug discovery projects and modeling collaborations
  • Molecular modeling (structure-based drug design) techniques have been employed in the development of two clinical candidates (GPCR and kinase targets) and a backup candidate (protease target) for clinical trials
  • Jubilant’s computational chemistry group played a critical role in the design and successful development of a multi-kinase inhibitor series for two different projects

Molecular Design Collaborations

Our team of computational chemists empowers drug discovery scientists to deploy ready-to-use models and make faster and wiser decisions.

Molecular Design Collaborations Graphic & Descriptions
computational chemistry - jubilant biosys

The Tools Used for Computational Drug Discovery

  • Jubilant proprietary platforms for drug properties and shape-based searches
  • 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
  • Multi-core, high-performance workstation with GPU card for molecular dynamics, virtual screening and quantum calculations
  • Internal software tools to facilitate the execution of complex modeling tasks

The People Providing Expertise in a Range of Computational Chemistry Solutions

  • 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 a strong publication and patent record, covering diverse therapeutic targets and computational methodologies