Questions tagged [cheminformatics]
Cheminformatics is the computational analysis and enumeration of small molecules
4 questions with no upvoted or accepted answers
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How to select the best ligands in a virtual screening matrix
I have the results of a virtual screening experiment using docking simulations with Autodock Vina. The result is a matrix of 7 (proteins) by 28000 (ligands) with the calculated binding energies for ...
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Good molecular docking software?
I'm looking for some good molecular docking software (preferably, one that comes with a Python API). I obviously found Vina and that's been quite helpful but I was wondering if there's anything out ...
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Drug indication data for only cancer phenotype from Chembl
I am interested in getting the drug indication data for all drugs in the database using sqlite.
I used following step to get this
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Question about Using MDAPackmol (packmol in python)
I would like to use the python wrapper for packmol (MDAPackmol) for my research. In order to do so, I have tried to work with the example code and pdb files provided on GitHub so I can gain an ...
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