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24th Sept 2024: chair: UCL, minute taker: ErasmusMC
Will be 8 a.m. UK/5 PM Sydney - [timezones](https://www.timeanddate.com/worldclock/meetingdetails.html?year=2024&month=9&day=24&hour=7&min=0&sec=0&…
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### Version
1
### DataCap Applicant
Swift-scouts
### Project ID
1
### Data Owner Name
zinc15
### Data Owner Country/Region
Afghanistan
### Data Owner Industry
Life Science / Healthcare
##…
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Date: Monday 11th Dec 2023
Time: 5pm GMT ([other times](https://www.timeanddate.com/worldclock/meetingdetails.html?year=2023&month=11&day=13&hour=17&min=0&sec=0&p1=233&p2=136&p3=37&p4=771&p5=235&p6=1…
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Lightly edited discussion, migrated from slack:
@avirshup:
> [...] we're trying to limit the scope to _3D geometry-based_ computational chemistry. So we'd like this file format to support MD, dockin…
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Based on @KatoLeonard's [analysis](https://github.com/opensourceantibiotics/murligase/issues/51#issuecomment-933646217) of the first round [MurD activity assay results](https://github.com/opensourcean…
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@mattodd @KatoLeonard @Yuhang-CADD
**Conformation for MurD**
The previous study trapped the intermediate conformation of MurD that is not open despite the absence of ligands, nor closed in the pr…
ZigBu updated
2 years ago
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I followed the process of Chain:Residue1:Number1; Chain:Residue2:Number2. Also the spelling of Analize results is Analyze
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Here's the first round of molecules that @cstein and I found with genetic algorithms. They are roughly on order of preference based on the number of protein-ligand interactions in common with the fra…
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**Aim:**
This issue addresses how to apply LigGrep to filter through docked ligand poses to check that they retain key interactions with the protein that are observed in crystallographic fragment-p…
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Hi,
while running the generation script
(python script/sample.py -g ./test/generation_config/tpsa.yaml -s "c1ccccc1" --num_samples 100 --logp 6 -o ./result_sample/logp\=6.smi)
it is showin…