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.

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Computational Chemistry

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

Achievements

  • The Jubilant modeling group is actively involved in over twenty integrated drug discovery projects and modeling collaborations.
  • 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 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.

Molecular Design Collaborations

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

The Tools Used for Computational Drug Discovery

  • Jubilant proprietary platforms for drug properties and shape-based searches.
  • 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.
  • Scaffold, bio-isostere and R-group databases.
  • Internal software tools to facilitate the execution of complex modeling tasks.
  • Extensive databases of drugs and leads from the literature.
  • Schrodinger molecular modeling and CIMPL chemoinformatics software platforms.
  • Multi-core, high-performance workstation with GPU card for molecular dynamics, virtual screening and quantum calculations.

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.
  • Management with over thirty years of combined pharmaceutical industry experience.
  • Leadership with versatile skills in modeling, experienced in the development of drug candidates and marketed drugs.
  • Senior leaders with a strong publication and patent record, covering diverse therapeutic targets and computational methodologies.
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