Computational Drug Discovery Platform

Empower your team and accelerate your discovery timelines with our state-of-the-art computational tools for in silico drug discovery and design.
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Experience the cutting-edge of in silico drug discovery and design

Leveraging industry-leading physics-based and AI algorithms in our drug discovery platform with a full suite of computational tools designed to accelerate your hit-to-lead progression and lead optimization.

Available through an FTE partnership or SaaS license, with optional GPU resources, virtual private cloud (VPC) deployment, and expert application support included, we curate the relationship your team needs - our services, your way.

Capabilities and Capacity

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Our in silico drug discovery and design tools

Accurately compute binding affinities

Compute protein-small molecule binding affinities to near experimental accuracy using our free energy perturbation (FEP) potency assay, TandemFEP, which utilizes small molecule force field parameters rigorously derived from quantum mechanics calculations.

Predict ADMET with precision

Predict absorption, distribution, metabolism, excretion, and toxicity (ADMET) endpoints for all small molecule candidates using TandemADMET, built on machine-learning models with industry-leading accuracy.

Quickly enumerate novel candidates

Utilize the generative AI and library-based small molecule ideation in TandemGen to rapidly enumerate high-quality and novel small molecule candidates. Predict with confidence using our meticulously curated feature, TandemFilters, designed by our medicinal chemists, to ensure our generated molecules are chemically reasonable.

Gain insights from molecular dynamics simulations

Perform atomic-level molecular dynamics simulations of proteins and small molecules with TandemDynamics. Leverage the interactive 3D viewer to visualize your simulations and gain crucial insights into conformational changes and binding interactions.

Visualize molecular interactions

Model and visualize molecular interactions between proteins and small molecules in TandemDock equipped with an intuitive, interactive 3D-viewer.

Analyze structure-activity relationships

Combine computational and experimental data with our powerful analytics interface, TandemAnalytics, to derive dynamic structure-activity relationships for small molecules at the atomic level.

Collaborate on structural modeling

Create and share structural models and small molecule designs in TandemSandbox. Explore structural possibilities if full with a range of applications from protein and ligand preparation to advanced predictive tools like binding site detection and protein structure prediction.

Learn more about our computational drug discovery tools
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Analyze structure-activity relationships

Combine computational and experimental data with our powerful analytics interface, TandemAnalytics, to derive dynamic structure-activity relationships for small molecules at the atomic level.

Do more — faster — with TandemAI’s scaleable workflow

With access to state-of-the-art computational tools through our drug discovery platform, you can generate up to 5x more high-quality ideas per week and use up to 90% less time and resources to reach your goals.

Choose the computational drug discovery service that works best for your team

Available by FTE, where you pay for wet lab services and gain complimentary access to our proprietary computational tools or software license (SaaS), with optional GPU services, virtual private cloud (VPC) deployment, and expert application support.

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FAQs About Our Computational Drug Discovery Platform

A computational drug discovery platform uses physics-based and AI algorithms to identify and optimize potential drug candidates. By analyzing vast data sets on molecular targets and compounds, computational drug discovery can speed up and reduce the cost of drug development compared to wet lab experimentation alone.
Computational drug discovery platforms predict potential drug candidates, which are then synthesized and tested in wet labs for validation. Optimizing this synergy with true integration from TandemAI accelerates research, reduces experimental costs, and improves the efficiency of finding viable drugs by focusing wet lab efforts on the most promising compounds.
Computational drug discovery streamlines hit finding by virtually screening millions of compounds against disease targets, efficiently identifying those with potential therapeutic activity, and reducing the need for extensive laboratory testing.
Computational drug discovery aids in hit/lead optimization by using molecular modeling and simulations to predict how modifications to chemical structures affect the properties of a compound, including potency, selectivity, and pharmacokinetics. This approach allows researchers to refine compounds in silico, enhancing their efficacy and safety profiles before advancing to costly experimental validation.