Structural Biology and Biomolecular Modeling

Automated Protein Preparation and Structure Assessment

Streamline your process to generate high quality protein models and quickly assess quality of protein structures based on Iridium criteria.

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Prepared Protein Structures Database

Access more than 100,000 pharmaceutically relevant protein structures, classified by functions and annotated for model quality, already prepared for your modeling needs.

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Compare Protein Binding Sites

Compare your protein binding site against over 200K known protein binding sites and over 2 Million potential protein binding sites for off-target interactions.

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Optimize Structures

Optimize molecular structures with the force field to yield quality 3D molecular structures for use as input to other programs.

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Large Scale Molecular Dynamics

The highly parallelized Weighted Ensemble (WE) Molecular Dynamics (MD) method enables you to efficiently perform large scale biomolecular simulations.

Cryptic Pocket Detection

Use cryptic pocket detection to explore ligand binding- and putative-sites, and help with assessing the drugability of difficult protein targets.

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Membrane Permeability

Calculate permeability coefficient and gain kinetic insight into the mechanism of passive membrane permeability.

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Crystallography Refinement

Rapidly identify potentially active compounds by shape comparison and perform automatic ligand fitting to crystallographic density.

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