Induced-Fit Docking Enables Accurate Free Energy Perturbation Calculations in Homology Models.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00371
Abstract: Homology models have been used for virtual screening and to understand the binding mode of a known active compound; however, rarely have the models been shown to be of sufficient accuracy, comparable to crystal structures,… read more here.
Keywords: energy perturbation; induced fit; homology models; free energy ... See more keywords
Subtle Chemical Changes Cross the Boundary between Agonist and Antagonist: New A3 Adenosine Receptor Homology Models and Structural Network Analysis Can Predict This Boundary.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of medicinal chemistry"
DOI: 10.1021/acs.jmedchem.1c00239
Abstract: Distinguishing compounds' agonistic or antagonistic behavior would be of great utility for the rational discovery of selective modulators. We synthesized truncated nucleoside derivatives and discovered 6c (Ki = 2.40 nM) as a potent human A3… read more here.
Keywords: subtle chemical; agonist; adenosine receptor; homology models ... See more keywords
A Critical Note on Symmetry Contact Artifacts and the Evaluation of the Quality of Homology Models
Sign Up to like & getrecommendations! Published in 2018 at "Symmetry"
DOI: 10.3390/sym10010025
Abstract: It is much easier to determine a protein’s sequence than to determine its three dimensional structure and consequently homology modeling will be an essential aspect of most studies that require 3D protein structure data. Homology… read more here.
Keywords: evaluation quality; homology models; symmetry; quality homology ... See more keywords