Machine Learning Augmented

Molecular simulations to further drug discovery

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Target Identification And Validation

Comprehensive data analysis for target identification and validation resulting in an informed target product profile and target dossier.

Hit Generation

Using every bit of data available on a target using CADD to identify hits from our large virtual libraries and optimize those for a given target.

Lead Generation

Optimization of hit series in to leads through de-novo design, core hopping, ligand growing with focus on selectivity and freedom to operate.

Lead Optimization And Beyond

Optimizing the lead series through our machine learning augmented traditional molecular models with focus on cellular activity, DMPK properties, exposure and PD

Identification of MoA for potential adverse events, incorporating those elements into design of backup series and more

Chemical Biology

Leveraging molecular structures to design a variety of biological experiments

Target Packages

Ask for a complete target dossier for a given therapeutic area along with virtual lead packages and reduce the lead time to kick off projects

Due diligence of Pharmaceutical Assets

Comprehensive evaluation of pharmaceutical assets – assessment of mode of action to an informed SWOT analysis


Consultation on SAR evolution, drug discovery project progress and chemical biology experiments design based on molecular structure and informatics

thinkMolecular 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.

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


  • Science driven testable hypotheses for your 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

To Know More