Probing Factor Xa Protein–Ligand Interactions: Accurate Free Energy Calculations and Experimental Validations of Two Series of High-Affinity Ligands-Reference-Cited by-同舟云学术

Probing Factor Xa Protein–Ligand Interactions: Accurate Free Energy Calculations and Experimental Validations of Two Series of High-Affinity Ligands

Published:2022-09-30 Issue:19 Volume:65 Page:13013-13028
ISSN:0022-2623
Container-title:Journal of Medicinal Chemistry
language:en
Short-container-title:J. Med. Chem.

Author:

Fernández-Bachiller María Isabel¹,Hwang Songhwan²^ORCID,Schembri María Elena¹,Lindemann Peter¹,Guberman Mónica¹,Herziger Svenja¹,Specker Edgar¹^ORCID,Matter Hans³^ORCID,Will David W.³,Czech Jörg³,Wagner Michael³,Bauer Armin³^ORCID,Schreuder Herman³^ORCID,Ritter Kurt³,Urmann Matthias³,Wehner Volkmar³,Sun Han²⁴^ORCID,Nazaré Marc¹^ORCID

Affiliation:

1. Medizinische Chemie, Leibniz-Forschungsinstitut für Molekulare Pharmakologie, Robert-Rössle Str. 10, 13125Berlin, Germany

2. Structural Chemistry and Computational Biophysics, Leibniz-Forschungsinstitut für Molekulare Pharmakologie, Robert-Rössle Str. 10, 13125Berlin, Germany

3. R&D, Sanofi-Aventis Deutschland GmbH, Industriepark-Höchst, Building G878, 65926Frankfurt am Main, Germany

4. Institute of Chemistry, Technische Universität Berlin, Strasse des 17. Juni 135, 10623Berlin, Germany

Funder

Deutsche Forschungsgemeinschaft

Publisher

American Chemical Society (ACS)

Subject

Drug Discovery,Molecular Medicine

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jmedchem.2c00865

Reference40 articles.

1. Large scale relative protein ligand binding affinities using non-equilibrium alchemy

2. Alchemical free energy methods for drug discovery: progress and challenges

3. Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations

4. Calculation of Binding Free Energies

5. Accurate absolute free energies for ligand–protein binding based on non-equilibrium approaches

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