Structure Visualizer

Tanimoto neighbors, Butina and Leiden clustering, MaxMin diversity picks, and UMAP maps from fingerprints

3D shape and pharmacophore virtual screening against a query conformer with USRCAT and Gaussian overlap

Read structures and reaction schemes from images of papers and slides as SMILES, checked by a second model

Pull measured IC50, Ki, Kd, and EC50 values for your targets from ChEMBL into one table

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