Comparison of Molecular Recognition in Docking Versus Experimental CSD and PDB Data

Molecular docking is a widely used technique in structure-based drug design for generating poses of small molecules in a protein receptor structure. These poses are then ranked to prioritize compounds for experimental validation. Numerous approaches to assessing the structural fit of a ligand exist,...

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Bibliographic Details
Main Author:	Andreas Tosstorff (8250999) (author)
Other Authors:	Bernd Kuhn (260084) (author)
Published:	2025
Subjects:	Biophysics Biochemistry Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified Physical Sciences not elsewhere classified Information Systems not elsewhere classified widely used technique underestimated electrostatic repulsion simple scoring functions prioritization method chosen identify potential deficiencies energy hydroxyl conformations based drug design analysis allows us future docking algorithms torsional ligand strain pose scoring approach docking algorithm vina protein receptor structure compare poses generated docking algorithm ligand exist experimental pose structural fit small molecules significantly improves prioritize compounds numerous approaches molecular recognition inspire improvements generating poses experimental validation docked poses crystallographic data
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Comparison of Molecular Recognition in Docking Versus Experimental CSD and PDB Data

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