Supporting dataset for structure-based molecular modeling of S-Remiketamine and derived arylcyclohexanone analogues

Abstract

This dataset supports the manuscript “Structure-Based Molecular Modeling of a Novel S-Remiketamine Scaffold and Derived Arylcyclohexanone Analogues: NMDA Receptor Dynamics, MM-GBSA Ranking, and CES1-Oriented Structural Compatibility.” The package contains curated figure source data, isomeric SMILES identifiers, SDF structure files for S-ketamine, S-Remiketamine and R1–R20 analogues, supplementary tables, supplementary methods, revised figures, graphical abstract, and a README/data dictionary. All outputs are computational, comparative, and hypothesis-generating and should not be interpreted as experimental receptor affinity, receptor potency, hydrolysis rate, enzymatic turnover, pharmacokinetics, clinical efficacy, or clinical safety.

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