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A video tutorial on this process can be found here: https://www.youtube.com/watch?v=ZnXBa9RdliU
![Untitled video (2)](https://github.com/TomkUCL/SARS-CoV-2-Helicase-nsp13-Public-Antivirals-Virtual-…
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Published version: http://advances.sciencemag.org/content/4/7/eaap7885
Pre-print: https://arxiv.org/abs/1711.10907
> We propose a novel computational strategy based on deep and reinforcement learn…
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The OpenFF Toolkit/Interchange has/had long-standing implementations of hierarchical charge assignment, in particular that charges are assigned from methods in the following order
1. Look for mol…
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[Graph neural bayesian optimization for virtual screening](https://openreview.net/forum?id=t3PzfH98Mq)
```bib
@inproceedings{wang2023graph,
title={Graph neural bayesian optimization for virtual…
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[e3nn](https://www.connectedpapers.com/main/c7215ab4589ce3590910c597e86b1aba8e460d49/e3nn%3A-Euclidean-Neural-Networks/graph)
```mermaid
flowchart TD;
A[Freeman,1991\nThe design and use of stee…
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> [!IMPORTANT]
> Please read and comment on this issue if you are a developer or user of RMG - we need lots of input!
The purpose of this issue is to centralize discussion around a significant cha…
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Still depends on the design, but there should be some (interactive) charts to show the analysis. It's still open to what extend they should be interactive and how they should be customizible.
Note: M…
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> [!IMPORTANT]
> Please read and comment on this issue if you are a developer or user of RMG - we need lots of input!
The purpose of this issue is to centralize discussion around a significant cha…
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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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Hello, have the designed peptides been synthesized and subsequently verified through wet lab experiments? What were the results?