Browser-based molecular viewers, put together as vibe-coding experiments. Each page is self-contained – nothing is uploaded, everything runs locally in your browser.
One row per PXR cluster: the maximum common substructure drawn on the cluster representative, the distribution of pairwise RMSD over those MCS atoms, the distance matrix split into binding modes, a per-structure barcode of the protein–ligand interactions, and the per-residue RMSF of the binding site. Poses are compared in a common frame, so the RMSD measures where the shared core sits rather than its shape. Click a row to load that cluster's complexes into the 3D panel.
3D binding-site view of a PXR ligand series. Toggle ligands to overlay their poses, see predicted hydrogen bonds to the protein, and browse 2D structures aligned on the maximum common substructure. Search by name or SMARTS.
SAR browser for PXR. Click a parent hit to see its analogs sorted by pEC50, each aligned to the parent with the shared substructure highlighted. Parent cards summarize the potency distribution of their analogs.
108 PXR crystal structures in a Mol* viewer alongside a sortable table of 2D structures, pEC50, and Butina cluster. Check structures to overlay them, switch the protein between cartoon, backbone, and surface, and turn on pocket side chains or distance-based H-bonds. Filter by OCNT_ID, structure, or SMILES.
Generative topographic map of 7,298 molecules colored by LogS, the negative log of aqueous solubility in µM. Drag the cutoff sliders to change where the red/yellow/green split falls and watch the pies, histogram, and cards recolor. Tap a node to load its molecules into the structure grid.
Data from Fang, Cheng, et al. “Prospective validation of machine learning algorithms for absorption, distribution, metabolism, and excretion prediction: An industrial perspective.” J. Chem. Inf. Model. 63, 3263–3274 (2023). doi:10.1021/acs.jcim.3c00160