Article

SMPLIP-Score: Predicting the Ligand Binding Affinity from Simple and Interpretable On-The-Fly Interaction Fingerprint Pattern Descriptors

2020-09-15

Abstract excerpt

<title>Abstract</title> <p>In drug discovery, rapid and accurate prediction of protein-ligand binding affinities is a pivotal task for lead optimization with acceptable on-target potency as well as pharmacological efficacy. Furthermore, researchers hope high correlation between a docking score and a pose with key interactive residues, though scoring functions as a free energy surrogate of a protein-ligand complex...

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Literature Corpus work: ac8eabd4-2e10-5daf-bc03-1730da21d1cb
DOI: 10.21203/rs.3.rs-74202/v1

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