Questions tagged [drug-design]

For questions related to the use of materials model in drug design. Examples include simulations of docking, ligand binding, and molecular dynamics of biological species.

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6 votes
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How to improve my cross-validation R2_score?

I built a prediction model with fingerprints from 300 molecules and got an R2 of 0.9 However when I go to perform a cross-validation I get a very low R2. How can I improve this result? I'm using ...
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10 votes
1 answer

Node features matrix with Networkx

I built a function to generate graphs from smiles strings using networkx, inserting various features on the nodes. This is the code: ...
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8 votes
1 answer

How to compute the synthetic accessibility score in Python?

I come from a mainly computer science background, but have become involved in a project related to artificial intelligence-based drug discovery. I made a model that generates novel molecules, for ...
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10 votes
1 answer

What novel drugs are developed via CADD?

Virtual screening , protein ligand docking, MD simulation, FEP free energy calculations and the QM/MM approach have all been widely applied in optimization for drug discovery. Which drugs that have ...
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-8 votes
2 answers

How are quantum computers being used in drug design? [closed]

A biomaterials question this time. How are quantum computers being used in drug discovery and design?
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19 votes
1 answer

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

Motivated by the ongoing COVID-19 pandemic, I am wondering how established density functional theory (DFT) is as a tool/technique in drug design. Drug molecules come in a wide range of sizes from ...
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