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Optimizing Drug Discovery

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

About Us Anchor
Abstract Linear Background
Abstract Linear Background

Revolutionizing drug discovery

Virtual Discovery is a Massachusetts based biotech company that utilizes advanced computational methods to carry out ultra-large virtual screenings.

Our mission is to help pharmaceutical companies discover new and effective therapeutics using our dramatically faster and cheaper molecule-screening capabilities.

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 dynamics

  • MD Simulations to identify cryptic pockets

  • Clustering and Markov State Modeling (MSM)


Virtual Hit Identification

  • Ultra-large virtual screenings (>60B)

  • 2nd stage screenings with protein flexibility and/or multiple docking programs

  • Individual optimization of the virtual screenings


Virtual Lead Optimization and Analysis

  • Creation of custom analog library of the 1M 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
Image by Héctor J. Rivas

Unprecedented Speed.
High-quality hits.
Magnitudes cheaper than traditional wet-lab methods.

Our Technology

We use VirtualFlow (Nature 2020) to carry out the largest virtual screenings in the world. We are able to screen against a variety of compound libraries—including the REAL library by Enamine, which contains more than 1.2 billion compounds.


Because we can explore the 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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Contact us to learn more about our portfolio and pipeline

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