The Quasi-Bound State as a Predictor of Relative Binding Free Energy

Relative binding free energy (ΔΔ<i>G</i><sub>bind</sub>) predictions have become the main approach to evaluate the potency of a congeneric series of compounds. They are enabled by alchemical transformations coupled to free energy methods, tools that have become essential in d...

Full description

Saved in:

Bibliographic Details
Main Author:	Álvaro Serrano-Morrás (21394951) (author)
Other Authors:	Yvonne Westermaier (11228985) (author), Maciej Majewski (8502201) (author), Xavier Barril (550048) (author)
Published:	2025
Subjects:	Biophysics Biochemistry Physiology Pharmacology Biological Sciences not elsewhere classified Mathematical Sciences not elsewhere classified Chemical Sciences not elsewhere classified Information Systems not elsewhere classified step dissociation model small compound sets relatively simple transformations defined applicability domain assess virtual hits alchemical transformations coupled qb </ sub free energy necessary free energy methods bind </ sub different congeneric series deliver excellent predictions free energy congeneric series g </ >< sub deliver δδ transition state systems following structural robustness particularly challenging main approach local nature increasing size important implications dynamic undocking duck ), drug discovery drug design detect outliers computationally expensive cases comparable bound state based approaches bace1 inhibitors allowing us
Tags:	Add Tag No Tags, Be the first to tag this record!

The Quasi-Bound State as a Predictor of Relative Binding Free Energy

Similar Items