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Updated: Aug 14, 2026

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
Selecting stable molecular targets for treatment and prevention of AIDS
Yaoyu E Wang1, Chao Zhang, Jay Berzofsky
1Departments of Bioinformatics, Boston University, Boston, MA 02215, USA. yew@bu.edu
Abstract:
The common consideration in approaching protection against HIV, whether by a vaccine or therapeutic, is identification of suitable targets. Among the central criteria for suitability is target stability; i.e. resistance to mutation. In this paper we address the problem of stability, and develop methods for identifying stable targets. The targets that we focus on are structures formed by viral peptides and products of the class I major histocompatibility complex, the target of the immune system. The method mines the large databases of fully sequenced HIV genomes and MHC binding peptides, and takes account of human polymorphism to construct hundreds of subpopulation specific stable targets, each consisting of combinations of 3-5 complexes.
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