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### A summary and discussion of the 19F NMR fragment screen approach towards the SARS-CoV-2 helicase, Nsp13.
### Current Objectives as of 11th March 2024:
**@TomkUCL:**
- [x] 1. Synthesis…
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Currently, fc_run uses HPCAligner for constructing the daligner jobs. It will be useful to build the logic for distributing the jobs without calling HPCAligner. This will be necessary if we like to …
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Hello @mattodd @edwintse,
At @ersilia-os we have tried to generate new Series 4 candidates. In short, we provide two tables:
* A list of >100k molecules obtained with a generative model: [downlo…
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Hello, I've been trying to run staged learning with the Libinvent model and an extensive suite of filters and scores.
The main issue is that learning seems to go very heavily in the direction of ge…
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## Overview
Although Series 4 is the current _de facto_ series of interest, there seem to be some open questions regarding series 3 (S3). For example, it is still unknown which target is hit by se…
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Dear all!
I am Yuhang and I am a PhD student in Prof. Matthew Todd's group. I have been recently trying to design and synthesise some pyrazolopyrimidines based on the properties of **_Pseudomonas a…
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Hello experts,
I've been trying to run simulations of proteins with a hybrid, both explicit+implicit, solvent model, but don't really know what is the right way to define the forcefield.
It is …
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So we have these tremendously powerful cannons, a laser cooling booster, individual shields, a shield booster, fuel scoop with obviously a compressor, life support systems, hydraulic system or maybe e…
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I'm having trouble running make on my Mac machine, and after squashing a lot of small issues, I started reading on the va_args behaviour/specification in the standard, and while googling found this in…
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Hi, Prankweb is a great tool. But It only gives pocket information. I want to know which ligand is bound to the pocket. Could you add the feature to your website?
Thank you very much!