Tripos Benchware Muse v2.1-Lz0

Tripos Benchware Muse v2.1-Lz0 | 458 Mb
Muse is a molecular design workflow designed to accelerate the identification and optimization of lead candidates. Using Muse, CADD Scientists and Medicinal Chemists identify novel structures, scaffolds, or side-chains that meet specific design objectives. With Muse, scientists can:

Explore Lead- and Scaffold-Hopping
Invent New R-Groups around a fixed scaffold
Generate ideas that meet multiple design criteria
Easily integrate in-house or 3rd party scoring methods for use as design criteria

Muse uses ligand-based scoring to generate ideas that optimize the shape and pharmacophoric similarity to a set of lead structures, and comes with TupletScore, a robust scoring function, so users can immediately begin invention experiments.

TupletScore uses flexible templates and is valuable in situations where the conformation of the lead or active structures is unknown and also when the binding modes for the lead compounds is unknown. TupletScore takes into account Pharmacophore and Unity Tanimoto fingerprint similarity.

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