3D Shape Similarity

Rank a 3D library by shape and pharmacophore overlap with a query conformer: USRCAT moments shortlist candidates, then a Gaussian shape + color overlay scores and aligns the best conformer of each molecule.
No query · 0 molecules, 0 conformers
Estimated minimum cost: $—

Examples

Query conformer

Paste or upload one 3D molecule as SDF or a mol block, such as a crystal-structure ligand or a docked pose. If the file holds several records, the first one is used.

or drop a file here

Library

Paste or upload a 3D SDF. Consecutive records with the same title are treated as conformers of one molecule (as written by the Conformer Ensemble tool), and the best-scoring conformer represents that molecule. Molecules without 3D coordinates are reported as errors.

or drop a file here

Scoring

Hits are the top aligned molecules, written in the query frame so they overlay directly on the query.