background pattern

Virtual Screening Web Service

Virtual, novel hits from a billion-compound library delivered in one week

Increase the likelihood of finding diverse and novel virtual hits in your virtual screening campaigns

The Virtual Screening Web Service delivers secure access to industry-leading hit identification methods and burst computing power to perform ultra-large screens quickly and efficiently

Successful virtual screens produce chemically diverse molecules with affinity to a target protein
Maximize the diversity of hits by screening ultra-large-scale purchasable compound libraries through the combined power of physics-based methods and machine learning.

Access industry-leading virtual screening workflows in the cloud
Schrödinger’s Virtual Screening Web Service accommodates the demands of teams with occasional large-scale screening needs but who lack the infrastructure or technical resources to screen in-house efficiently.

Identify novel hits from libraries of >1B compounds in a week

Fully automated screening workflow

Benefit from on demand cloud-based workflows with the click of a button.

Built-in scientific validation

Ensure desired screening goals through a gated, built-in pilot study.

Results in one week

Keep projects on schedule by leveraging the power of massive parallel compute environments.

Easily sourced compounds

Use vendor compound IDs associated with every virtual hit to easily purchase compounds.

Secure, exclusive cloud server

Ensure legal and security compliance through a dedicated data server with enterprise-grade security.

Diverse and novel IP discovery

Access over a billion compounds, allowing exploration of more avenues for program progression.

Access industry-leading 3D docking workflows amplified by machine learning

Check mark icon
Apply 3D docking techniques

Find novel scaffolds beyond training sets using extrapolative 3D screening methods. 2D screening methods have prediction limitations, while 3D docking methods can extrapolate into novel chemical space.

Check mark icon
Accelerate screens with machine learning

Leverage machine learning to accelerate 3D docking methods. Accurate docking methods coupled with machine learning techniques make 1+ billion compounds screens straightforward and cost-effective.

Check mark icon
Benefit from parallel screening approaches

Use multiple virtual screening approaches for the highest chemical diversity. Different screening technologies are shown to produce unique ligand scaffolds.

bg-circle

How it Works:
Automate screens of more than a billion purchasable compounds virtually

  1. Upload one or more virtual screening inputs which include the docking model, shape screening probes, and known active compounds.
  2. Select multiple libraries to screen including one billion library.
  3. Review results of pilot screen to assess likelihood of active active learning Glide finding high quality hits for your target.
  4. Launch the fully automated ultra-large-scale screen once satisfied with pilot screen results.
  5. Receive thousands of virtual hits within one week and access all data from an enterprise-grade secure server.
Enamine
MolPort
Sigma-Aldrich
MCule
dark theme background

Related Products

Learn more about the related computational technologies available to progress your research projects.

Glide

Industry-leading ligand-receptor docking solution

Shape Screening

Efficient ligand-based virtual screening of millions to billions of molecules

Active Learning Applications

Accelerate discovery with machine learning

Publications

Browse the list of peer-reviewed publications using Schrödinger technology in related application areas.

Life Science
Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279
Life Science
Geometric Deep Learning for Structure-Based Ligand Design
Life Science
Shape-Based Virtual Screening of a Billion-Compound Library Identifies Mycobacterial Lipoamide Dehydrogenase Inhibitors
Life Science
Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation
Materials Science
Surfactant-Impregnated MOF-Coated Fabric for Antimicrobial Applications
Materials Science
Virtual Screening of Soybean Protein Isolate-Binding Phytochemicals and Interaction Characterization
Materials Science
Effect of artificial sweetener saccharin on lysozyme aggregation: A combined spectroscopic and in silico approach
Life Science
Plasticity in ligand recognition at somatostatin receptors
Life Science
GemSpot: A Pipeline for Robust Modeling of Ligands into Cryo-EM Maps
Life Science
A Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein-Ligand Binding

Training & Resources

Online certification courses

Level up your skill set with hands-on, online molecular modeling courses. These self-paced courses cover a range of scientific topics and include access to Schrödinger software and support.

Tutorials

Learn how to deploy the technology and best practices of Schrödinger software for your project success. Find training resources, tutorials, quick start guides, videos, and more.