Communications of the ACM
Computer Models Determine Drug Candidate's Ability to Bind to Proteins
The research focuses on computational simulations of diseases, including coronavirus.
Credit: Drug Target Review
University of Arkansas (U of A) researchers have developed computer models for calculating a drug candidate's protein-binding affinity.
Said U of A's Mahmoud Moradi, the method "assigns an effective energy to the ligand at every grid point in a coordinate system, which has its origin at the most likely location of the ligand when it is in its bound state."
The researchers produced a computationally efficient binding estimator using biased simulations and non-parametric re-weighting techniques, then applied orientation quaternion formalism to further define the ligand's conformational shifts while binding to targeted proteins.
They used the method to estimate binding affinity between human fibroblast growth factor 1 and heparin hexasaccharide 5 medication.
From University of Arkansas
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