Structure Visualizer

Tanimoto nearest neighbors, Butina clustering, MaxMin diversity, and Scanpy PCA/UMAP/Leiden clustering from molecular fingerprints

3D shape and pharmacophore virtual screening: rank libraries against a query conformer with USRCAT and Gaussian shape + color overlay to find scaffold hops

Normalize assay units, censoring, and replicates into SAR/QSAR datasets with scaffold, random, or time splits

Quantify R-group SAR contributions and predict unsynthesized molecules from activity data

Hussain–Rea matched pairs: chemical transforms and activity deltas from a SMILES library

Convert molecule file/data format