Interpretation of Ligand-Based Activity Cliff Prediction Models Using the Matched Molecular Pair Kernel

Interpretation of Ligand-Based Activity Cliff Prediction Models Using the Matched Molecular Pair Kernel

Activity cliffs (ACs) are formed by two structurally similar compounds with a large difference in potency. Accurate AC prediction is expected to help researchers’ decisions in the early stages of drug discovery. Previously, predictive models based on matched molecular pair (MMP) cliffs have been pro...

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Bibliographic Details
Main Authors: Shunsuke Tamura, Swarit Jasial, Tomoyuki Miyao, Kimito Funatsu
Format: Article
Language:English
Published: MDPI AG 2021-08-01
Series:Molecules
Subjects:
chemoinformatics
activity-cliff
support vector machine
model interpretation
SHapley Additive exPlanations
matched molecular pair
Online Access:https://www.mdpi.com/1420-3049/26/16/4916

Internet

https://www.mdpi.com/1420-3049/26/16/4916

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