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Optimizing Drug Discovery

Our ultra-large virtual screening platform is capable of screening over 60 billion compounds 

About Us Anchor
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Abstract Linear Background

Revolutionizing drug discovery

Virtual Discovery is a Massachusetts-based biotech company that utilizes advanced computational methods to provide quality in silico drug discovery services. 

We strive to support pharmaceutical and biotech companies in discovering new therapeutics using our methods.

Vaccine Production Line




We discover potent hit and lead compounds using ultra-large virtual screenings (on the order of billions of small molecules)

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We optimize hit and lead compounds by screening hundreds of thousands of analogs against a specific target

Our Services

Actual Services


Target Preparation

  • Molecular Dynamics (MD) Simulations to study target dynamics

  • MD Simulations to identify cryptic pockets

  • Clustering and Markov State Modeling (MSM)


Hit Identification

  • Ultra-large virtual screens (60B+ cpds)

  • Virtual screens of libraries of any size (1000s to millions)

  • Options for multiple docking programs

  • Individualized optimization for your target


Lead Optimization and Analysis

  • Creation of a custom analog library of the most similar compounds

  • High-accuracy virtual screening of the analog library

  • MD simulations to study the binding mode and affinity of individual compounds

Our Technology Anchor
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Unprecedented speed.

High-quality hits.

Extraordinary expertise.

Our Technology

We use VirtualFlow (Nature 2020) to carry out the largest virtual screens in the world. We are able to screen against a variety of compound libraries—including an expanded version of the Enamine REAL Space, which contains over 69 Billion compounds.


Because we can explore such a vast chemical space far more thoroughly than traditional methods, we produce hits with better binding affinity and other ADMET related properties. 

Contact Us

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Learn how our services can support your drug discovery

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