15 votes

How are quantum computers being used in drug design?

How are quantum computers being used in drug design? They are not. Because useful quantum computers do not exist yet. Ask again in a couple decades :)
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  • 27.8k
8 votes

How established is density functional theory as a tool in drug design?

There are two parameters that are important in such a question: the number of molecules and the size of the systems. There are some approach used to test a molecule. One is using databases with ...
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  • 18.5k
7 votes

How to improve my cross-validation R2_score?

You don't give a lot of details (e.g., type of model, target property, etc.), but with only 300 molecules, it's very likely that your model is over-fit. Thus when you cross-validate, you get low $R^2$....
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5 votes

Node features matrix with Networkx

You can get a list of lists of the node features like this: g = mol_to_nx(Chem.MolFromSmiles('CCC')) [list(g.nodes[n].values()) for n in range(g.number_of_nodes())] ...
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  • 753
4 votes

How to compute the synthetic accessibility score in Python?

Ertl and Schuffenhauer, who developed the synthetic accessibility score, provide an implementation packaged with RDKit called sascorer.py. This is provided in the Contrib folder of the RDKit repo; ...
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  • 13.9k
4 votes

What novel drugs are developed via CADD?

In my opinion, there are no new drug molecules totally designed by computer. These designed drug molecules with CADD must be tested with many experiments. Here is a review paper about the current and ...
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  • 13.6k

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