A Chemometric Approach Toward Predicting the Relative Aggregation Propensity: Aβ(1-42)

A number of algorithms have been developed to predict the aggregation propensity of peptides and proteins, but virtually none have the ability to provide sequence-specific information on what physicochemical properties are most important in altering aggregation propensity. In this study, a chemometric approach using reduced amino acid properties is used to examine the aggregation behavior of a highly amyloidogenic peptide, A beta(1-42). Specific residues are identified as being critical to the aggregation process. At each of these positions, the important physicochemical properties are identified that would either accelerate or inhibit fibril formation. (C) 2020 Published by Elsevier Inc. on behalf of the American Pharmacists Association.