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Here I have described the current strategy regarding the retained diamine cores from the de-novo generated compounds since deprioritising the N-oxide series from which these cores originated.
- P…
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Hi,
I am running DrugGPT on a linux cluster, using the -p option and -n 100. The calculation succeeds, however, I get messages like this one:
=====Batch 1=====
Generating ligand SMILES ...
The…
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Hi everyone,
In this project, we have a bunch of experimental data on the binding of small molecules to WDR91. Many of the molecules are in nice matched pairs, in which the molecules differ by a si…
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The recent [brilliant results](https://github.com/OpenSourceMalaria/Series3/issues/14#issuecomment-605044400) have identified OSM-S-106 as a potent inhibitor of PfηCA (Ki of 2.2 nM ) with useful selec…
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+ Buat peta topik riset bidang yang akan ditekuni dan sebaiknya lebih dari tiga sehingga dapat dicari irisannya.
+ Gunakan fitur [Mindmap dari Mermaid](https://mermaid.js.org/syntax/mindmap.html) unt…
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Hi @edwintse @TomkUCL @lindapatio @jemimahaque
We need more about the project on the wiki - describing the story so far.
https://github.com/StructuralGenomicsConsortium/CNP4-Nsp13-C-terminus-B/…
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Hi, I am a beginning user of openmm toolkit. I followed [this tutorial](https://htmlpreview.github.io/?https://github.com/openmm/pdbfixer/blob/master/Manual.html) and everything seems good. However, I…
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Hello, have the designed peptides been synthesized and subsequently verified through wet lab experiments? What were the results?
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### Setup
I have a question regarding Biopython version, Python version, and operating:
```python
Python 3.9.12 (main, Jun 1 2022, 11:38:51)
[GCC 7.5.0] :: Anaconda, Inc. on linux
Type "hel…
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Hi,
Thank you for your excellent work. I am curious about how to extract the ligand pocket for packing or docking when testing the apo2holo datasets, especially since the apo.pdb files in these dat…