Tripos Benchware Muse v2.1 INUX X64

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.

New Scoring Function for Multi-Parameter Optimization
TriposScore is an optional scoring function that can be used
with Muse for ligand based multi-critera drug design.
Developed in collaboration with AstraZeneca, TriposScore has
been extensively validated in drug discovery projects.
TriposScore uses a rigid 3D template and takes into account
shape and pharmacophore similarity but also includes many more
design criteria (E.g. cLogP, MW, TPSA, Lupinski Counts,
Rotatable Bond Counts, ect?).

Like TupletScore, TriposScore allows users to add their own
in-house 3rd party properties to the workflow.

Muse and TriposScore can be easily integrated with ANY scoring
function, allowing the user to tailor experiments based on
additional information he already has (E.g. Surflex-Dock,
Topomer CoMFA or Topomer Search from Tripos, or computational
chemistry programs from 3rd party vendors).