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Filtering near-infinite possibilities to experimentally tractable spaces

Finding a hit is hard enough in drug discovery, but you also need to know which hit to pursue and which will be dead ends due to challenges like optimizing physicochemical and ADMET properties.

Our proprietary models evaluate multiple critical parameters in silico to holistically identify and prioritize the most promising drug candidates. These models combine physics and machine learning on millions of parameters to predict protein target properties, small molecule properties, and protein-target interactions. By partnering with Deep Origin, you gain access to transformative technology that reduces risk, cuts unnecessary experiments, and accelerates your path to therapeutic success.

Target ID


Confidently choose the right target by integrating protein structures, bioactivity data, and scientific literature from leading databases. Gain a clear, evidence-backed view of your target’s druggability and relevance, laying a strong foundation for your discovery campaign.


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Hit ID


Once your target is defined, we prepare high-quality protein and ligand structures, identify binding pockets, and run virtual screens across vast chemical spaces. You receive a focused list of hit compounds: ranked, visualized, and ready for further development.


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Hit to Lead


We don’t just rank hits, we help you explore and expand them. Our platform generates and scores analogs, predicts binding affinities through free energy calculations, and evaluates ADMET properties resulting in a diverse set of optimized candidates to help you confidently identify your strongest leads.


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Lead Optimization


We work with you to refine lead compounds, improving efficacy, selectivity, and safety. Our simulations and automated scoring pipelines enable rapid evaluation of structural variants, streamline decision-making, and advance the most promising molecules toward preclinical development.


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IND Enabling


We support your transition to IND-enabling studies with retrospective analyses, literature summaries, synthetic route suggestions, and IP checks. Our tools help you organize, analyze, and package your data, ensuring your candidate molecules are ready for regulatory progress.

Solutions

Leverage our AI and physics-enabled technologies to accelerate your drug discovery and make more informed program choices. Our experts can work with you through each step of the process, blending our cutting-edge drug discovery models and drug design expertise.

If you didn’t find anything related to your needs, contact us and we're happy to discuss custom options.
Discovery Stage
Availability
Clear Filters
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Target ID
Hit Discovery
Hit to Lead
Lead Optimization

I want to design heterobifunctional molecules (e.g., PROTACs) more quickly, in particular to get quicker and more tunable degradation of target protein

Use DO-AWSEM and small molecules to predict structure, interaction, and binding affinity and degradation likelihood for PROTAC designs; use this to design new molecules.
Discovery Stage
Hit Discovery
Hit to Lead
Future roadmap

I want to find a way to reduce false positives in HTS/DEL

Virtually screen molecules in DEL to reduce false positive rate
Discovery Stage
Hit Discovery
Hit to Lead
Future roadmap

I want to inhibit a protein target, but there is no active site or it’s hard to drug the active site

Find non-obvious pockets that disrupt PPI or protein shape to inhibit the protein target, then find new, non-patented molecules that are pre-optimized etc.
Discovery Stage
Target ID
Future roadmap

I want to redesign the active site of an enzyme to change the substrate

Use AWSEM and Docking to identify residues to mutate.
Discovery Stage
Target ID
Hit Discovery
In development

I want to conduct a drug discovery campaign against a target, but I don’t have an experimental structure (crystal, cryo-EM, NMR)

Use AWSEM and AlphaFold to build model of protein, then use this in drug discovery campaign as above.
Discovery Stage
Target ID
Hit Discovery
In development

I want to develop a covalent binder/inhibitor against a protein target

Evaluate feasibility of designing a covalent binder using protein structure, and if feasible design new, non-patented molecules that are pre-optimized etc.
Discovery Stage
Hit to Lead
Hit Discovery
In development

We have a hit molecule, but we need help optimizing it

Derivatize existing molecule and provide docking and chemprops to rank highest-potential derivatives for testing.
Discovery Stage
Hit to Lead
Lead Optimization
Yes, we do this today

I want to develop a new inhibitor or activator

Discover novel, non-patented chemical matter for both validated and emerging protein targets.
Discovery Stage
Hit Discovery
Hit to Lead
Yes, we do this today
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Let us help you generate 100x molecular ideas, support in silico evaluation of ideas to find hits, and select the best molecules based on comprehensive properties.

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