Filtering ligands for novelty: Difference between revisions
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This process proceeds in the following steps: | This process proceeds in the following steps: | ||
1. Generate a list of smiles for the known compounds. The most simple way to do this is to download them from ZINC. For the Mu opioid receptor for instance, go here: | 1. Generate a list of smiles for the known compounds. The most simple way to do this is to download them from ZINC. For the Mu opioid receptor (OPRM1) for instance, go here: [https://zinc15.docking.org/genes/home/ ZINC15 Genes] | ||
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Revision as of 21:28, 1 October 2018
Written by Chase Webb 09-01-2018
After a large scale docking campaign, it is important to remove prospective ligands that are too similar to compounds that are already known to modulate the receptor. In this way, we can focus on assessing new chemical interactions.
This process proceeds in the following steps:
1. Generate a list of smiles for the known compounds. The most simple way to do this is to download them from ZINC. For the Mu opioid receptor (OPRM1) for instance, go here: ZINC15 Genes [[File:]]