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

◦ Publication Date: 2017-12-15    

◦ DOI:10.1021/acs.jcim.7b00564    

◦ Summary: Provides an overview of current relative binding free energy (RBFE) implementations, highlighting recent advances and practical considerations for reliable RBFE results in real-world drug discovery applications."

Alchemical Transformations and Beyond: Recent Advances and Real-World Applications of Free Energy Calculations in Drug Discovery"  

◦ Publication Date: 2024-10-03    

◦ DOI:10.1021/acs.jcim.4c01024    

◦ Summary: Reviews practical applications of free energy perturbation (FEP) in drug discovery projects, emphasizing ligand-centric and residue-centric transformations.

‍"The Slow but Steady Rise of Binding Free Energy Calculations in Drug Discovery"    

◦ Publication Date: 2022-12-05    

◦ DOI:10.1007/s10822-022-00494-x    

◦ Summary: Discusses the advancements and challenges that have made free energy calculations practical for drug discovery.

‍"Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects"    

◦ Publication Date: 2020-01-07    

◦ DOI:10.26434/chemrxiv.11364884.v1    

◦ Summary: Presents the results of large-scale prospective application of the FEP+ method in active drug discovery projects at Merck KGaA, comparing results with a benchmark of eight pharmaceutically relevant targets.

‍"Understanding the Impact of Binding Free Energy and Kinetics Calculations in Modern Drug Discovery"    

◦ Publication Date: 2024-05-09    

◦ DOI:10.1080/17460441.2024.2349149    

◦ Summary: Reviews computational techniques for drug binding free energy and kinetics calculations, highlighting their role in rational drug design.

‍"Alchemical Binding Free Energy Calculations in AMBER20: Advances and Best Practices for Drug Discovery"    

◦ Publication Date: 2020-09-16    

◦ DOI:10.1021/acs.jcim.0c00613    

◦ Summary: Provides a contemporary overview of scientific, technical, and practical issues in running relative binding free energy simulations in AMBER20 for real-world drug discovery applications.

‍"Recent Advances in Alchemical Binding Free Energy Calculations for Drug Discovery"    

◦ Publication Date: 2023-02-16    

◦ DOI:10.1021/acsmedchemlett.2c00541    

◦ Summary: Reviews recent applications of binding free energy calculations in solving diverse drug discovery challenges, including fragment growing, scaffold hopping, and virtual screening.

‍"Recent Developments in Free Energy Calculations for Drug Discovery"    

◦ Publication Date: 2021-08-11    

◦ DOI:10.3389/fmolb.2021.712085    

◦ Summary: Reviews varied methodologies, developments enhancing simulation efficiency, and remaining challenges in free energy calculations for drug discovery.

‍"Deep Drug Discovery of Mac Domain of SARS-CoV-2 (WT) Spike Inhibitors: Using Experimental ACE2 Inhibition TR-FRET Assay, Screening, Molecular Dynamic Simulations and Free Energy Calculations"    

◦ Publication Date: 2023-08-01    

◦ DOI:10.3390/bioengineering10080961    

◦ Summary: Identifies stable binding poses of lead compounds for SARS-CoV-2 using virtual screening, TR-FRET assay, MD simulations, and free energy calculations.

‍"Advancing Drug Discovery through Enhanced Free Energy Calculations"    

◦ Publication Date: 2017-07-05    

◦ DOI:10.1021/acs.accounts.7b00083    

◦ Summary: Discusses the methodological advances and applications of free energy calculations in drug discovery, with a focus on the FEP+ approach.