ArticleMolecules (Basel, Switzerland)2024
Combining the Fragment Molecular Orbital and GRID Approaches for the Prediction of Ligand-Metalloenzyme Binding Affinity: The Case Study of hCA II Inhibitors.
Article in Molecules (Basel, Switzerland), 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- Fragment Molecular Orbital Drug Design Consortium (FMODD): Bridging Academia and Industry Through Prospective FMO-Driven Drug Design.Methods in molecular biology (Clifton, N.J.) · 2026Article
- Design and Color Prediction of Anthracene-Based Dyes Based on Quantum Chemical Calculations.Molecules (Basel, Switzerland) · 2025Article
- Unprecedented carbonic anhydrase inhibition mechanism: Targeting histidine 64 side chain through a halogen bond.Archiv der Pharmazie · 2025Article
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Authors and funding
3 authors.
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Abstract
Polarization and charge-transfer interactions play an important role in ligand-receptor complexes containing metals, and only quantum mechanics methods can adequately describe their contribution to the binding energy. In this work, we selected a set of benzenesulfonamide ligands of human Carbonic Anhydrase II (hCA II)-an important druggable target containing a Zn
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