Combining Ligand- and Structure-Based Design Now Is Even Easier (February 22, 2022)

FastROCS™ Plus is an Orion floe (automated workflow) included in the Small Molecule Discovery Suite. The FastROCS Plus floe allows you to rapidly identify top scoring hits through OpenEye’s ROCS® (Rapid Overlay of Chemical Structures) shape methodology from a library of more than 1 billion compounds. The floe provides optional rescoring of your top FastROCS molecules with shape (ROCS), docking and a consensus of both, creating a separate hit list for each method.

Did you know that no pregenerated conformers are needed to use the FastROCS Plus floe?

Orion’s FastROCS Plus Floe allows you to use 2D queries as input and provides two options for the automatic generation of 3D conformers. Query conformers can be generated by using either Omega or docking.

If no target is known, or you prefer not to leverage that knowledge, Omega is used as default for conformer generation. In this case, you can choose between using a single conformer as query, the first ten conformers, or all conformers.

If you provide a Design Unit (DU) as input, conformers for the query will be generated using Omega and subsequently docked using FRED, and the best-scoring docked pose will be used as query. It’s that easy to use.

Further Tips

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Use advanced options in FastROCS Plus to select your conformer generation method.

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Use the Pareto Frontier method to easily identify top hits from consensus scoring.