thinkMolecular Technologies Pvt. Ltd. is a molecular simulations company working in the space of new drug discovery.

While the exponential rise of genomic, structural and biochemical data related to drug targets envisages the possibility of efficient drug discovery campaigns, molecular simulations make it possible.

Our machine learning augmented molecular simulations enrich the traditional design-make-test cycle in the drug discovery campaigns and transform it through our predict first approach using data analysis-technology-expertise.

thinkMolecular Enables Experimentalists And Helps You Get More Out Of Your Data…


  • Science driven testable hypotheses for drug discovery
  • Experience across target classes and therapeutic areas
  • Any target class, any MoA


  • AI and ML augmented physics based modeling
  • Data analysis with actionable output for prospective designs
  • Solutions across the drug discovery chain


  • Bring efficiency to drug discovery
  • Enrich and enable experimentalist with right input
  • Enable early and appropriate decision making in your discovery through testable hypotheses

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