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. Author manuscript; available in PMC: 2024 Feb 13.
Published in final edited form as: J Chem Inf Model. 2023 Jan 30;63(3):986–1001. doi: 10.1021/acs.jcim.2c01448

Scheme 2.

Scheme 2.

(A) Second Set of the Studied Ligandsa and (B) Different Geometries of the Active Site in Coordination with the Lead Compounds

a Numbers in parentheses are ligand’s charge, ligand’s coordination mode (monodentate or bidentate), and coordination number of the complex, respectively.