Make mdtools for openmm #moleculardynamics #TeachOpenCADD #rdkit #openmm #chemoinformatics

As chemoinformatitians know that TeachOpenCADD(TOCADD) is one of the really useful site for learning in-silico drug discovery pipeline. It supports wide range of chemoinformatics not only LBDD but also SBDD. New version of TOCADD supports Molecular dynamics(MD) tutorial with openmm. The talktorial T019 and T020 show how to run and analyse MD with openmm andContinue reading “Make mdtools for openmm #moleculardynamics #TeachOpenCADD #rdkit #openmm #chemoinformatics”

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Reinforcement learning with docking score #RDKit #reinvent #chemoinforamtics

Previously I posted automated docking system called dockstream. It supports many compound-protein docking software and recent version of reinvent supports dockstream as scoring method. From the dockstream documentation, reinvent v3.0 supports dockstream but it didn’t work due to some issue of reinvent-scoring which manage scoring function of reinvent. I modified source code to use dockdreamContinue reading “Reinforcement learning with docking score #RDKit #reinvent #chemoinforamtics”