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Hello, thank you for providing source code for such an interesting application! As a user it would be helpful to see some documentation or examples describing how to use the model trained in the instr…
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I viewed the whole code and found that the code only use toy dummy data to train model. So I don't really understand how you use those data to train GCN model. Can you supply the code or instructions…
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Let's do an RDKIT based example that shows the process of using SageWorks for rapid prototyping.
References:
- https://www.kaggle.com/code/vladislavkisin/tutorial-ml-in-chemistry-research-rdkit-mo…
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**Is your feature request related to a problem? Please describe.**
The issue is picking a predicate for drugbank descriptions of genes/proteins that are linked to chemicals (keywords like enzyme, car…
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From:
https://covid19.bioreproducibility.org/
Some key pieces would be:
- structure determination method (homology models would be from different source)
- species
- major ligand
- structural …
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Hi,
When i executed the following command for python code under the following path (https://github.com/PaddlePaddle/PaddleHelix/tree/dev/apps/drug_target_interaction/sign)
python preprocess_pdbbin…
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_The below text was used in an application submitted by @mattodd in Feb 2019 to the [AI3SD](http://www.ai3sd.org/) network for funding. The title was "Predicting the Activity of Drug Candidates when t…
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I would like to know what publications associate targets and ligands such that the publications explicitly note some interaction/relationship between the pair (not just the target or just the ligand).…
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Here are some of the requirements and how they map to PRH, but also how they are generic for graph interactions:
### Existing PRH Functionality
As A | I need to | So I can | PRH Illustration | T…
grtjn updated
5 years ago
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https://jcheminf.springeropen.com/articles/10.1186/s13321-015-0110-6
_Edit:_
https://doi.org/10.1186/s13321-015-0110-6
>**Background**
A number of algorithms have been proposed to predict the …