Fig. 1: Schematic workflow and selected protein–drug/inhibitor systems. | Nature Communications

Fig. 1: Schematic workflow and selected protein–drug/inhibitor systems.

From: Accelerating reliable multiscale quantum refinement of protein–drug systems enabled by machine learning

Fig. 1

a Schematic workflow for our multiscale quantum refinements (QRs) on protein–drug/inhibitor systems combined with machine learning potentials (MLPs). The multiscale method combined with MLPs was highlighted. b Chemical structures of ten selected drugs/inhibitors (QR10 dataset; the negative and positive charged groups were marked by red oval and blue circle, respectively). The drug/inhibitor that contains only H, C, N, and O elements were highlighted using blue background color, whereas the drug/inhibitor that contains also S, F, and Cl elements were highlighted using red background color. The drug/inhibitor name, related target protein name, and PDB ID are included beneath the image. Those for the other 40 drugs/inhibitors evaluated in our study are also given in Supplementary Figs. 1–4.

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