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https://jcheminf.springeropen.com/articles/10.1186/s13321-015-0110-6
_Edit:_
https://doi.org/10.1186/s13321-015-0110-6
>**Background**
A number of algorithms have been proposed to predict the …
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[A method to compare molecule shapes according to Ballester and Richards, http://www.journals.royalsoc.ac.uk/index/W1J4636Q65R74258.pdf]
This should be quite straightforward to implement within Ope…
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@YifanDengWHU Thank you for sharing the research effort of DDIMDL in the Github. After some investigation, we are gaining a basic understanding. Can you email the full code of the three tasks for ou…
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Title: Inhibition of SARS-CoV-2 (previously 2019-nCoV) infection by a highly potent pan-coronavirus fusion inhibitor targeting its spike protein that harbors a high capacity to mediate membrane fu…
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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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[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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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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The OpenFDA API may be a useful source of relationships between compounds and other entities (including protein targets). (**EDIT 2020-10-28**: separated out the issue of compound properties from Ope…
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22nd Oct 2024: chair: UCL, minute taker: ErasmusMC
Will be 12 PM UK/10 PM Sydney - [timezones](https://www.timeanddate.com/worldclock/meetingdetails.html?year=2024&month=10&day=22&hour=11&min=0&sec=0…
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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…