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Structural Biology

Research IT & Cloud Computing
Expand the impact of structural biology on drug design

Expand the impact of structural biology on drug design

Structural biology is rapidly developing due to advances in cryo-EM, machine learning technologies such as AlphaFold, and new computational capabilities. New questions can be asked, with new standards of what is achievable.

Schrödinger is spearheading modern computational workflows for structure refinement, ligand placement, and binding site analysis to unlock a broader range of protein targets for structure-based design.

Tools for computational structure refinement, ligand placement, and binding site analysis

Utilize computational tools to generate and validate ligand binding poses

  • Dock ligands into ambiguous density, such as in cryo-EM structures, using a best-in class force field to resolve uncertainty
  • Generate refined protein structures with improved quality and statistics without the need for explicit ligand restraints files

Prepare and refine computational models using your experimentally determined structures

  • Reliably and accurately dock ligands into your experimentally determined structures for drug design or mechanistic evaluations
  • Rationally build unresolved side-chain atoms with ligand placement
  • Place cofactors and solvent to convert low resolution models into complete, all-atom representations

Improve collaboration with chemists using a centralized structural data and 3D visualization platform

  • Store, search and organize target structures
  • Utilize expert pipelines to align and prepare protein structures
  • View, overlay and assess structures in 3D to drive target selection
> LiveDesign
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Solutions for all stages of your drug discovery program

Get more from your ideas by harnessing the power of large-scale chemical exploration and accurate in silico molecular prediction.

Structure Prediction & Target Enablement
Hit Discovery
Hit-to-Lead & Lead Optimization
Drug Formulation


Structure-based drug discovery without a structure: Enabling accurate FEP+ predictions for challenging targets and ADMET anti-targets

Opening new worlds for structure-based drug discovery with advanced physics-based computational methods

Improving protein-ligand modeling into cryo-EM data and the use of those models in drug discovery efforts

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Learn advanced molecular modeling tools at your own pace

Introduction to Molecular Modeling for Drug Discovery Life Science Life Science
Introduction to molecular modeling in drug discovery

Protein preparation, ligand docking, collaborative design, and other fundamentals of small molecule drug discovery with Maestro and LiveDesign

Free Energy Calculation for Drug Design with FEP+ Life Science Life Science
Free energy calculations for drug design with FEP+

Running, analyzing, and troubleshooting relative binding FEP+ calculations for small molecule lead optimization

High-Throughput Virtual Screening for Hit Finding and Evaluation Life Science Life Science
High-throughput virtual screening for hit finding & evaluation

Computational target analysis as well as best practices for both structure-based and ligand-based virtual screening of large ligand libraries

Software and services to meet your organizational needs

Software Platform

Deploy digital drug discovery workflows using a comprehensive and user-friendly platform for molecular modeling, design, and collaboration.

Research Services

Leverage Schrödinger’s computational expertise and technology at scale to advance your projects through key stages in the drug discovery process.

Support & Training

Access expert support, educational materials, and training resources designed for both novice and experienced users.