Data Sources

Visual SmallMol relies on the following public databases and standards. All calculations are traceable and citable. For descriptor definitions (MW, logP, TPSA, Lipinski) see Descriptors explained; to compute them from a SMILES string use Molecular Properties.

Domain-specific sources

PubChem (small-molecule structure & properties)
ChEMBL (drug activity)
DrugBank (drug molecules)
IUPAC (atoms & bonds)
Literature (QM/DFT for validation)
PDB (co-crystal structures)

All data is traceable, reproducible, and citable in scientific publications.

Data are from public databases; verify critical values at the primary source for regulatory or clinical use.

Relay-layer cache (To-AI)

Lookups by UniProt ID, GenBank/RefSeq accession, or PubChem ID/name are cached for 90 days after the first fetch. Responses include X-Data-Source (authority name), X-Cached-At (ISO timestamp), and X-Cache: HIT|MISS. Cite the original source (UniProt, NCBI, PubChem) and cached-at time when referencing data.

Algorithms · Accuracy & Reproducibility · Docs