- 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
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.
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
Learn advanced molecular modeling tools at your own pace
Protein preparation, ligand docking, collaborative design, and other fundamentals of small molecule drug discovery with Maestro and LiveDesign
Running, analyzing, and troubleshooting relative binding FEP+ calculations for small molecule lead optimization
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
Deploy digital drug discovery workflows using a comprehensive and user-friendly platform for molecular modeling, design, and collaboration.
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.