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We need to implement mol2vec procedure to use it in molecular properties prediction. Overview of required steps:
1. Watch https://www.youtube.com/watch?v=npisouDQhLg seminar and learn about molecular…
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We need to streamline drug processing to enable generation of improve ids
Also need to add in additional features
1- drug descriptor (mordrid)
2- molecular (morgan) fingerprints
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We should calculate molecular descriptors. The most important thing is that these descriptors are well known. I suggest that we use Datamol descriptors: https://docs.datamol.io/0.9.1/tutorials/Descrip…
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### Week 1 - Get to know the community
- [x] Join the communication channels
- [x] Open a GitHub issue (this one!)
- [x] Install the Ersilia Model Hub and test the simplest model
- [x] Install Docker…
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### Model Name
Predict bioactivity against Main Protease of SARS-CoV-2
### Model Description
MProPred predicts the efficacy of compounds against the main protease of SARS-CoV-2, which is a pr…
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### Summary
We have partnered with [BioModels](https://www.ebi.ac.uk/biomodels/) at [EMBL-EBI](https://www.ebi.ac.uk/) (Hinxton) to explore potential ways to incorporate Ersilia's models into well-es…
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Dear Dr. Niklas Gebauer,
I've recently been using your project to train a custom dataset and trying to apply it on new attributes. During this process, I encountered some doubts about property trai…
ldhkc updated
5 months ago
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### Summary
The Hub has grown fast in the last months, and as such we need to make sure the models are reproducible and give the expected results, as some small bugs might have happened inadvertent…
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### Model Name
Morgan Fingerprints
### Model Description
The Morgan Fingerprints are one of the most widely used molecular representations. They are circular representations (from an atom, search t…
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Currently, the sklearn models are hard-coded to use Morgan fingerprints. If alternate fingerprint generators or fingerprint paths are provided on the command line for these models, those fingerprints …