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[Metal-mediated inhibition of Escherichia coli methionine aminopeptidase: structure-activity relationships and development of a novel scoring function for metal-ligand interactions.](https://pubmed.nc…
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Here are some of the requirements and how they map to PRH, but also how they are generic for graph interactions:
### Existing PRH Functionality
As A | I need to | So I can | PRH Illustration | T…
grtjn updated
4 years ago
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Hello,
Nice repo, I am wondering if you can share pre-trained models that were trained on the full bindingdb that we can use directly for prediction. I am also wondering if you have done any curation…
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_The below text was used in an application submitted by @mattodd in Feb 2019 to the [AI3SD](http://www.ai3sd.org/) network for funding. The title was "Predicting the Activity of Drug Candidates when t…
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Get SMILES for PubChem Compount (here for aspirin CID 2244):
* https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/fastidentity/cid/2244/JSON
Get AA sequence for a protein (check the sequence key)…
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Dear Sir,
I have some queries regarding AUC score reported in your article titled “Drug-target interaction prediction using ensemble learning and dimensionality reduction”
Query 1:
I have run you…
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Hi everyone,
I’m Sarah and a second year PhD student at the Griffith Institute of Drug Discovery. My project focuses on different proteins that are interesting targets for fragment screening using …
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A bit of a recap from what I mentioned in the January meeting #67
I found these crystal structures from the [Protein Data Bank](https://www.rcsb.org). These provide more evidence that Fenarimol an…
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Here we will accept molecule design suggestions from the public (provided a score below -5.2 kcal/mol) to see if any improved Vina binding scores can be found at the C-terminus-B pocket.
A three-p…