Questions tagged [molecular-design]
For topics to do with finding molecules that match or optimize particular properties, for example, small molecules with high polarity, molecules with negative NMR shifts, or surprisingly long or short bonds.
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Python and RDKit to extract sub-structures in a SMILES
I am not a chemist, I come from a computer science background. I am involved in a cheminformatics project. I have a list of molecules in SMILES format, which I want to extract sub-structures from.
I ...
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Where to find the ChEMBL21 database in CSV format?
I come from an artificial intelligence (AI) background (and not from chemistry).
However, my Ph.D. thesis is about Deep Reinforcement Learning for drug design.
From one of the most famous papers in ...
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Halogen vs H-Bond Donor/Acceptor: How do they differ?
I know that in rational design sometimes the researcher might use Cl or F instead of a H-Bond donor/acceptor. What kind of interaction does a halogen provide compared to the H-bond donor/acceptor? ...
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Drug design methods - docking software, binding affinity [closed]
Lately I've seen videos and some articles explaining drug design. I would also like to specifically cite this guy, who isn't the most credible guy in the planet, but some of the stuff in the video ...
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What's the longest C=C bond?
There's been ample work and media coverage on how to make a long C-C single bond. To my knowledge, the longest stable C-C bond is currently 1.704 Å, prepared by Schreiner Nature 477, 308–311 in 2011.
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