Web App
Molecule Lab
MoleculeLab: from atoms to molecules, from molecules to drugs. Interactive chemistry and drug discovery where every figure is based on a stated method and nothing is invented.
Python
MoleculeLab is a web platform for computational chemistry
and drug-discovery education.
Starting from a molecular structure — a
SMILES string, a name, or a drawing — it derives the canonical identity,
physicochemical descriptors, 2D and 3D structure with conformers,
drug-likeness, ADME and toxicology profiles, chemical-space and
structure–activity analysis, target-protein exploration (UniProt and the
Protein Data Bank) with protein–ligand interactions, and a guided
lead-optimization lab.
Every value it returns declares its provenance —
computed with RDKit, experimental, model-predicted, or curated from a
source — and when a prediction would be unreliable the platform says so
instead of inventing a number. An AI assistant explains the results at four
levels of depth, grounded in a curated glossary through lexical search: it
interprets the data, it never generates it.