TY - JOUR
T1 - Template-based alignment modeling
T2 - an innovative ligand-based approach for medicinal chemists
AU - Wu, Zhijun
AU - Knapp, Spencer
AU - Hruby, Victor
N1 - Funding Information:
This paper is dedicated to a special issue of Medicinal Chemistry Research in honoring Professor Hanzlik for his 49 years of teaching and research at the Department of Medicinal Chemistry, University of Kansas.
Publisher Copyright:
© 2020, Springer Science+Business Media, LLC, part of Springer Nature.
PY - 2020/7/1
Y1 - 2020/7/1
N2 - A single protein-binding pocket often times binds to a diverse range of ligands with distinct structural features. Understanding the structural correlations of the different ligands remains a major challenge in medicinal chemistry research. We recently developed the template-based alignment modeling (TAM) method as a simple yet effective approach for understanding structure–activity relationships (SARs) for a variety of medicinal agents. In this article, we briefly review the developmental process of TAM, and then showcase some potential applications. Finally, within the conceptual framework of TAM, we discuss our view of the structural correlation issue of diverse ligands.
AB - A single protein-binding pocket often times binds to a diverse range of ligands with distinct structural features. Understanding the structural correlations of the different ligands remains a major challenge in medicinal chemistry research. We recently developed the template-based alignment modeling (TAM) method as a simple yet effective approach for understanding structure–activity relationships (SARs) for a variety of medicinal agents. In this article, we briefly review the developmental process of TAM, and then showcase some potential applications. Finally, within the conceptual framework of TAM, we discuss our view of the structural correlation issue of diverse ligands.
KW - GPCR: G-protein-coupled receptor
KW - SAR: structure–activity relationship
KW - TAM: template-based alignment modeling
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U2 - 10.1007/s00044-020-02562-z
DO - 10.1007/s00044-020-02562-z
M3 - Review article
AN - SCOPUS:85085530074
SN - 1054-2523
VL - 29
SP - 1160
EP - 1167
JO - Medicinal Chemistry Research
JF - Medicinal Chemistry Research
IS - 7
ER -