CNS catalog chemometrics: Morgan/Tanimoto Butina clusters, approved-drug neighbors, and rule-based SAR seeds. Structural proximity is not a biological prediction.
StructureMoa is a chemical-structure exploration tool. Structural similarity, clustering, and SAR relationships are intended for research exploration and do not establish shared potency, selectivity, safety, efficacy, or clinical performance.
No 2D embedding is computed. These charts use cluster sizes and catalog status only.
Cluster browser
Filter the derived Butina clusters, then inspect one cluster at a time.
64 / 64 clusters
1 / 7
MedoidiThe medoid is the catalog member with the highest average Tanimoto similarity to other members of this Butina cluster. It is a representative structure, not a potency or efficacy claim. Method
CGRP gepant migraine series · Migraine · CGRP gepant
Exploratory
100%iStructural similarity calculated using Morgan fingerprint (RDKit circular fingerprint, radius 2, 2048 bits) with Tanimoto similarity. Structural similarity does not predict biological equivalence, potency, safety, or clinical efficacy.
CGRP gepant migraine series · Migraine · CGRP gepant
Exploratory
81%iStructural similarity calculated using Morgan fingerprint (RDKit circular fingerprint, radius 2, 2048 bits) with Tanimoto similarity. Structural similarity does not predict biological equivalence, potency, safety, or clinical efficacy.
CNS catalog chemometrics: Morgan/Tanimoto Butina clusters, approved-drug neighbors, and rule-based SAR seeds. Structural proximity is not a biological prediction.
StructureMoa is a chemical-structure exploration tool. Structural similarity, clustering, and SAR relationships are intended for research exploration and do not establish shared potency, selectivity, safety, efficacy, or clinical performance.
No 2D embedding is computed. These charts use cluster sizes and catalog status only.
Cluster browser
Filter the derived Butina clusters, then inspect one cluster at a time.
64 / 64 clusters
1 / 7
MedoidiThe medoid is the catalog member with the highest average Tanimoto similarity to other members of this Butina cluster. It is a representative structure, not a potency or efficacy claim. Method
CGRP gepant migraine series · Migraine · CGRP gepant
Exploratory
100%iStructural similarity calculated using Morgan fingerprint (RDKit circular fingerprint, radius 2, 2048 bits) with Tanimoto similarity. Structural similarity does not predict biological equivalence, potency, safety, or clinical efficacy.
CGRP gepant migraine series · Migraine · CGRP gepant
Exploratory
81%iStructural similarity calculated using Morgan fingerprint (RDKit circular fingerprint, radius 2, 2048 bits) with Tanimoto similarity. Structural similarity does not predict biological equivalence, potency, safety, or clinical efficacy.