Accelerate and De-Risk Drug Discovery with Physics-Based AI
Streamline early drug development with advanced AI- and physics-based modeling. Cut costs, avoid unnecessary experiments, and reduce risk by evaluating multiple critical parameters in silico.
Solutions Across the Discovery Pipeline
From target identification to IND-enabling studies, we can leverage our computational solutions to work with you at every stage.
Target ID
Confidently choose the right target by analyzing protein structures, interactions bioactivity data, and scientific literature.
Hit Discovery
Narrow from near-infinite molecular space to experimentally-tractable, ADMET-filtered, high-quality hits with our proprietary molecular models.
Hit to Lead
Generate analogs, scaffold hop, and rapidly evaluate each molecule in depth to find the right molecule to focus your program.
Lead Optimization
Refine lead compounds for efficacy, selectivity, safety, and IP to achieve your target product profile.
IND Enabling
Run retrospective analyses, literature summaries, and synthetic route suggestions to enter clinic with confidence.
We build models to provide confidence of clinical outcomes
1. Filtering in hit discovery
2. Scaffold Prioritization in LO
3. Program rescue after toxicity signal
4. Clinical trial design and subpopulation selection
Working with the team at Deep Origin was fantastic — their models gave us a much better understanding of allosteric interactions with our target.
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.
We have a hit molecule, but we need help optimizing it
Derivatize existing molecule and provide ADMET prediction, docking and FEP to rank highest-potential derivatives for testing.
Book a ConsultationI want to develop a new inhibitor or activator
Discover novel, non-patented chemical matter for both validated and emerging protein targets.
Book a ConsultationI need to validate HTS or DEL screening hits
Computationally validate high-throughput screening hits to prioritize true positives and reduce false positive rates.
Book a ConsultationI want to find druggable pockets on a challenging target
Discover non-obvious binding sites on targets previously considered undruggable using advanced pocket detection.
Book a ConsultationI need a protein structure without experimental data
Generate accurate protein structures using AI-powered modeling when crystallography or cryo-EM data is unavailable.
Book a ConsultationI want to design a PROTAC or molecular glue
Design and optimize protein degraders with physics-based modeling of ternary complex formation.
Book a ConsultationI need to develop covalent binders
Design and optimize covalent inhibitors with reactivity and selectivity predictions.
Book a ConsultationI want to predict ADMET properties early
Predict absorption, distribution, metabolism, excretion, and toxicity profiles to de-risk compounds early.
Book a ConsultationI need help with synthetic route planning
AI-assisted retrosynthetic analysis for efficient compound synthesis and IP considerations.
Book a ConsultationRequest a Partnership Consultation
Tell us about your drug discovery challenges. Our team will work with you to identify the right computational solutions for your pipeline.