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graphDelta: MPNN Scoring Function for the Affinity Prediction of Protein–Ligand Complexes

[Image: see text] In this work, we present graph-convolutional neural networks for the prediction of binding constants of protein–ligand complexes. We derived the model using multi task learning, where the target variables are the dissociation constant (K(d)), inhibition constant (K(i)), and half ma...

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Dettagli Bibliografici
Pubblicato in:ACS Omega
Autori principali: Karlov, Dmitry S., Sosnin, Sergey, Fedorov, Maxim V., Popov, Petr
Natura: Artigo
Lingua:Inglês
Pubblicazione: American Chemical Society 2020
Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC7081425/
https://ncbi.nlm.nih.gov/pubmed/32201802
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acsomega.9b04162
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