One-click molecular discovery

PlayMolecule: One-click molecular discovery

PlayMolecule is a repository of best-in-kind applications regarding molecular predictors and tools for modeling. It is available as a free platform at For comercial purpose (for profit use), we provide standalone apps or the entire platform for on-premises use. Among the current available applications, one can find:

  • Kdeep, an affinity constant predictor
  • DeepSite, a binding site detector
  • ProteinPrepare, an accurate protocol to prepare proteins for MD simulations
  • LigVoxel, a ligand properties estimator based on binding pocket structure
  • CryptoScout, a cryptic pocket detector based on benzene MD simulations
Click for a free trial of PlayMolecule

If you are interested in purchasing the PlayMolecule platform, or in getting information about the installation, maintenance or support costs, please contact us using the button below



Online or Local

You can use PlayMolecule online or request a local, private version

Easy to use

Intuitive, click-based workflows with a visual and elegant user interface


PlayMolecule is constantly improving thanks to the feedback from its users

All in one

PlayMolecule applications cover the most common problems in computerized drug discovery

Works out of the box

Either online or local, you do not have to spend time on the setup.

More to come

New applications are added frequently to solve the most challeging problems in drug design.

More tutorials and resources

  • PlayMolecule blog post
  • G. Martinez-Rosell, T. Giorgino, G. de Fabritiis PlayMolecule ProteinPrepare: a web application for protein preparation for molecular dynamics simulations in J. Chem. Inf. Model 2017, June 10.
  • José Jiménez Luna, Miha Skalic, Gerard Martinez-Rosell, and Gianni De Fabritiis. KDEEP: Protein-ligand absolute binding affinity prediction via 3D-convolutional neural networks. Journal of Chemical Information and Modeling. DOI: 10.1021/acs.jcim.7b00650