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. Although all the applications can be used online, building a local, private version of PlayMolecule in your computer is also possible. 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
Visit PlayMolecule

Contact us to get a local version of PlayMolecule



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