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RIDE - Rapid Isostere Discovery Engine

RIDE is a fast 3D molecular similarity search method based on Atomic Property Fields, developed at MolSoft. RIDE searches databases of compound conformers for molecules that are isosteric to the query, i.e. have similar 3D configurations and distributions of atomic properties.RIDE is available in the ICM-Pro + VLS package.

The GPU-based implementation is capable of searching ~0.5 million conformers/second on a single GPU card and perform 3D virtual screens of millions of compounds with the level of interactivity comparable to 2D searches. VLS benchmarking on DUDe indicates that RIDE searches produce enrichments on par with much slower standard flexible APF VLS.

You can screen any giga-sized library in ICM but we have the following conformers pre-prepared.

RIDE applications include:

A simple web-based interface is provided for the ease of use by chemists, while batch script may also be used. In either format, RIDE allows fine-tuning of the queries to generate most desirable hit lists. This includes: