Machine Learning Augmented
Molecular simulations to further drug discovery
Transformational drug discovery with computational fluency.
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
Consultation on SAR evolution, drug discovery project progress and chemical biology experiments design based on molecular structure and informatics
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Target Identification And Validation
Hit Generation
Lead Generation
Lead Optimization And Beyond
Chemical Biology
Target Dossiers
Scientific Due Diligence
Consultation
Target Identification And Validation
Comprehensive data analysis for target identification and validation
resulting in an informed target product profile and target dossier.
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Hit Generation
Predictive models used for screening of fragments, de-novo designed compounds and our large privileged compound collection to identify series of hits for all classes of targets.
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Lead Generation
Hit to Lead campaign through de-novo design, core hopping, ligand growing with focus on off-target selectivity and freedom to operate.
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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
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Chemical Biology
Design of appropriate experiments leveraging the molecular structure to address issues with different targets and key assets
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Target Dossiers
The key ingredients to kick off a discovery program in any therapeutic area – our customized target dossiers are fully informative from target identification and validation to target product profile and a synthetically accessible privileged virtual library
Scientific Due Diligence
Scientific due diligence is the key for pharmaceutical assets being in or out-licensed and we offer just that, from assessment of the mode of action to an informed SWOT analysis
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Consultation
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…
Expertise
Science driven testable hypotheses for your drug discovery- Experience across target classes and therapeutic areas
- Any target class, any MoA
Efficiency
- AI and ML augmented physics based modeling
- Data analysis with actionable output for prospective designs
- Solutions across the drug discovery chain
Enabling
- Bring efficiency to drug discovery
- Enrich and enable experimentalist with right input
- Enable early and appropriate decision making in your discovery through testable hypotheses