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[BIOVIA] Computational Chemist

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Functional Value

Enhancements to protein modeling, simulation tools and pharmacophore modeling.

User Experience Value

In Discovery Studio Simulation users can calculate accurate torsion parameters with a machine learning model when typing small molecules. Users can apply multiple property criteria to filter the PharmaDB models and screen the resulting hitlist of pharmacophores.

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PharmaDB is enhanced with the ability to filter the database using various properties

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Automatically calculate non-bond interactions between a ligand and receptor

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Import protein and nucleic acid structures from structure database websites such as the PDB

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