PlayMolecule - Platform for Computable Drug Discovery

Target Preparation And Inspection

• Prepare your protein structure by adding missing hydrogens, determining the right protonation states and optimizing hydrogen bond networks.
• Prepare small molecules for docking or MD.
• Predict and visualize binding sites using deep learning methods.
• View protein-ligand interaction patterns.

Study the conformational landscape of proteins and ligands using in silico methods.

• Build proteins and protein-ligand systems for simulation.
• Parameterize small molecules using quantum mechanics.
• Run and analyze molecular simulations.
• Determine fragment binding to pockets and cryptic pockets using a library of over 150 moieties.
• Perform in-silico binding and conformational assays to fully characterize protein and protein-ligand binding using accurate physical method.

Generate novel small molecules using machine learning models. You can generate new molecules by providing: 

• SMILES
• Protein pockets
• Ligand conformations

Award-winning docking and binding affinity algorithms.

• Dock small molecules into protein pockets using different protocols: template docking, pharmacophoric restraints or free docking.
• Re-score your docked compounds using pharmacophore overlap or machine learning algorithms.
• Train your own model with your in-house data to then rescore your library of compounds.