Mapping Water Thermodynamics on Drug Candidates via Molecular Building Blocks: a Strategy to Improve Ligand Design and Rationalize SAR
Author:
Affiliation:
1. Philipps Universität Marburg, Institut für Pharmazeutische Chemie, Marbacher Weg 6, Marburg 35037, Germany
Publisher
American Chemical Society (ACS)
Subject
Drug Discovery,Molecular Medicine
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jmedchem.0c02115
Reference48 articles.
1. Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors
2. Water Makes the Difference: Rearrangement of Water Solvation Layer Triggers Non-additivity of Functional Group Contributions in Protein-Ligand Binding
3. Paradoxically, Most Flexible Ligand Binds Most Entropy-Favored: Intriguing Impact of Ligand Flexibility and Solvation on Drug–Kinase Binding
4. On the Implication of Water on Fragment-to-Ligand Growth in Kinase Binding Thermodynamics
5. Interplay between Conformational Entropy and Solvation Entropy in Protein–Ligand Binding
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