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Hello,
I am concerned about utilizing Vina 1.2.5 in drug combinations after it enables simultaneous docking of multiple ligands. Now the problem encountered is:
-Ligand A can be docked to α-glucosid…
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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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### Model Name
Hybrid CLM
### Model Description
Leveraging molecular structure and bioactivity with chemical language models for drug design
### Slug
activity-focused molecular design generation
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This issue tracks a proposal from David Pourtnoy et al. There is a public Google doc at https://docs.google.com/document/d/1LNew5OEon4uir2D5Zzp0AkUPA7c9nO8reJ_M1pOy-3s/edit?usp=gmail
We should note t…
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> Background
> The drug discovery and development pipeline is a long and arduous process that inevitably hampers rapid drug development. Therefore, strategies to improve the efficiency of drug develo…
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**Description:**
Explore the implementation of a data visualisation layer to expand the functionality and usability of widgets. Below are the suggested widgets:
1. Target Cancer DepMap Widget.
2. Tar…
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Not sure if this is what people call meta-analysis, but I raised this long time ago and we might be getting closer to doing this:
I wanted to look at past cases of drugs that went through certain d…
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Experts in the field of drug design/molecule prediction with GNNs could be interested in writing a notebook on leveraging mlx-graphs in this field.
We can implement required datasets/features if need…
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We will extract associations from DrugCentral including “Indication”, “ContraIndication”, “Adverse Event” and “Off-Label Use” relationships between drugs and diseases.
We need to extract the requi…