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. Author manuscript; available in PMC: 2024 Jul 25.
Published in final edited form as: J Chem Inf Model. 2023 Sep 12;63(18):5803–5822. doi: 10.1021/acs.jcim.3c01031

Figure 17.

Figure 17.

H-bond patterns (dashed magenta lines) made by six reference ligands (top panels, ref ligand pose in green) and top-scoring ensembles (N=500 molecules) from D3N-pinpoint simulations (bottom panels, D3N molecules hidden for clarity) for (a) SB203580 with Map kinase (1A9U), SU2 with FGR1 kinase domain (1AGW), flurbiprofen with COX-1 (1EQH), simvastatin HMG-CoA reductase (1HW9), efavirenz with HIV-1RT (1IKW), and oseltamivir with neuraminidase (3CL0). H-bonds calculated using the Chimera59 program with default settings. Select binding site residues shown in gray.

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