Research Scientist - Computational chemistry

KNOWLEDGE, EXPERIENCE AND SKILLS:

• PhD in Medicinal Chemistry or Computational Chemistry or other relevant fields.
• 2-4 yrs of postdoctoral/industry experience in the application of computational tools to facilitate the design and optimization of potent and selective small molecules against various targets.
•  Background in organic/medicinal chemistry with understanding of chemical building blocks and common linkers used in medicinal chemistry is essential
•  Competence with structure-based and ligand-based design techniques like protein modelling, virtual screening, QSAR, molecular dynamics simulations with strong programming/scripting in Perl, python and R is required.
•  Experience in applying modelling packages such as CCG, Schrödinger,
• OpenEye or AutoDock or other similar tools is required
•  Knowledge in data analysis and data pipelining tools like Knime is desirable.
•  Must be detail oriented, well organized with ability to analyze and communicate data effectively
•  Excellent teamwork is required to work in a fast-paced, multi-disciplinary environment

JOB DESCRIPTION

• In this position you will drive lead discovery projects by proposing testable hypothesis using computational chemistry tools.
•  Tailor small molecule modelling strategies based on the available experimental data and direct assays to test predictions
•  Perform cheminformatics analysis, calculate molecular properties, cluster and perform varied similarity searches
•  Understand the effect of mutations in the pocket, determine selectivity determinants among closely related protein family members
•  Employ ligand-based and structure-based approaches for iterative improvement of compound potency and selectivity
•  Play a major role in lead identification, optimization, scaffold hopping and fragment linking

DUTIES AND JOB FUNCTIONS

•  Perform statistical analysis of screening results and build QSAR models.
•  Determine the binding mode of hits by generating interaction fingerprints, performing pharmacophore guided molecular docking and MD simulations.
•  Propose modifications that can exploit the unexplored interactions in pocket to improve potency and selectivity.
•  Propose new leads by virtual screening, scaffold hopping, fragment linking, ligand/pocket similarity searches, etc.
•  Present a rational and testable hypothesis

Research Associate - Computational chemistry

KNOWLEDGE, EXPERIENCE AND SKILLS:

•  Master's degree in the discipline of Chemistry/Pharmaceutical chemistry with 1-3 years of experience in the application of computer-aided drug discovery tools in proposing practical hypotheses.
•  Competence with structure-based and ligand-based design techniques like protein modelling, virtual screening, QSAR, molecular dynamics simulations with programming/scripting in Perl, python or R is preferred.
•  Must be motivated, well organized with the ability to analyze and communicate data effectively
•  Excellent team work is required to work in a fast-paced, multi-disciplinary environment

JOB DESCRIPTION

• In this position you will drive lead discovery projects by proposing testable hypothesis using computational chemistry expertise.
•  Generate chemical databases, develop conformations, calculate molecular properties, cluster and perform varied similarity searches Employ ligand-based and structure-based approaches for iterative improvement of compound potency and selectivity
•  Regular data analysis, project updates, literature survey and presentations on the target
•  Participate in project team meeting and contribute to the projects intellectually

DUTIES AND JOB FUNCTIONS

•  Generate and maintain chemical libraries, perform statistical analysis of screening results and build SAR models.
•  Determine the binding mode of hits by performing pharmacophore guided molecular docking and MD simulations.
•  Propose modifications that can exploit the unexplored interactions in pocket to improve potency and selectivity.
•  Apply virtual screening, scaffold hopping, fragment linking, ligand/pocket similarity searches, etc.

HOW TO APPLY: Interested candidates may send in the following information by email to jobs-ccbt@instem.res.in

• Curriculum Vitae (CV) 
• Publication list 
• Contact details of three professional referees
• Specify "Computational Chemistry" and your designation in the subject line of your email