CADD Toolkit

Free tools for learning computer-aided drug design, built by

The Insilico Lab

Every tool here runs in your web browser, so you can start without installing Python, RDKit, or docking software. They are designed to sit alongside our tutorials: read about a method, practice it with a tool, then download your results for your assignments or your own research.

Molecular Workspace

Calculate molecular weight, LogP, TPSA, and hydrogen bonding for any molecule, check it against Lipinski's Rule of Five, and compare whole sets of compounds in one table.

Open the workspace

MolCov

Draw a molecule or paste its SMILES, view it in 2D and 3D, and download it as SDF, PDB, or MOL2. You can also upload a structure file to get its SMILES and properties.

Open the workspace

HoloSift

Fetch any protein from the Protein Data Bank or open your own file, check its resolution and sequence, and keep only the chains and co-crystallized ligands you need. It also opens SDF, MOL2, and PDBQT files.

Open the workspace

Docking Box Builder

Find the binding pocket in a protein, size the search box, and get a ready-to-run AutoDock Vina configuration. Then read and view your docking results.

(coming soon)

More tools on the way

ADMET exploration, trajectory analysis and more are in development. Tell us what would help your research most.