Fig. 1: Overview of investigation framework. | Nature Communications

Fig. 1: Overview of investigation framework.

From: Integrative residue-intuitive machine learning and MD Approach to Unveil Allosteric Site and Mechanism for β2AR

Fig. 1

a Conformation space generated by GaMD. b Residue-intuitive hybrid machine learning (RHML). RHML has consisted of an unsupervised clustering and an interpretable CNN-based multi-classification model. c Identification of key conformation and allosteric site with the aid of the LIME interpreter of RHML and FTmap. d Virtual screening to the allosteric modulator. e Assessment of the allosteric effect and mechanism for the allosteric site/modulator. f Experimental validation.

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