Active Learning Applications
Accelerate discovery with machine learning
Amplify discovery across vast chemical space
Active Learning Applications is a powerful tool that trains a machine learning (ML) model on physics-based data, such as FEP+ predicted affinities or Glide docking scores, iteratively sampled from a full library.
Trained models can rapidly generate predictions for new molecules and identify the highest-scoring compounds in ultra-large libraries at a fraction of the cost and speed of brute force methods.
Key applications across drug discovery
Active Learning Glide
Find potent hits in ultra-large libraries
Screen billions of compounds with Glide docking amplified by cutting-edge machine learning models in a fraction of the time. Use Active Learning to recover ~70% of the same top-scoring hits that would have been found from exhaustive docking of ultra-large libraries with Glide, for only 0.1% of the cost.
Active Learning FEP+
Explore diverse chemical space in lead optimization
Explore tens of thousands to hundred of thousands of idea compounds with Active Learning FEP+, against multiple hypotheses simultaneously, to quickly identify compounds that maintain or improve potency while achieving other design objectives.
FEP Protocol Builder
Expedite FEP+ use for challenging systems with a fully automated workflow
Rapidly generate accurate FEP protocols for systems that do not perform well with default settings. FEP Protocol Builder uses an Active Learning workflow to iteratively search the protocol parameter space to develop accurate FEP protocols, saving researcher time and increases the chances of successfully enabling FEP+.
Learn moreActive Learning Calculator
Glide (Dock All Compounds)
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Active Learning Glide
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For Compounds
Enter in the numbers for your project (type in the box or use slider) to compare compute time and cost.
*Estimated customer compute costs only, based on $0.06 per CPU hour and $.35 per GPU hour. Recommended hardware for AL-Learning Glide.
License costs are not included. Contact us for a quote.
We assume 1M of the best ligands are docked with the final model.
De Novo Design Workflow
Schrödinger’s De Novo Design Workflow is a fully-integrated, cloud-based design system for ultra-large scale chemical space exploration and refinement.
Starting from a hit molecule or lead series, the technology identifies synthetically tractable molecules that meet key project criteria by combining multiple compound enumeration strategies with an advanced filtering cascade (AutoDesigner) and rigorous potency scoring with free energy calculations (Active Learning FEP+).
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De Novo Design Workflow
Fully-integrated, cloud-based design system for ultra-large scale chemical space exploration and refinement
Publications
Browse the list of peer-reviewed publications using Schrödinger technology in related application areas.
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.
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