TY - JOUR
T1 - Matched Molecular Pair Analysis in Drug Discovery
T2 - Methods and Recent Applications
AU - Yang, Ziyi
AU - Shi, Shaohua
AU - Fu, Li
AU - Lu, Aiping
AU - Hou, Tingjun
AU - Cao, Dongsheng
N1 - Funding Information:
This work was supported by National Key Research and Development Program of China (2021YFF1201400), National Natural Science Foundation of China (22173118, 22220102001), Hunan Provincial Key Research and Development Program (2022GK2021), Hunan Provincial Science Fund for Distinguished Young Scholars (2021JJ10068), The Science and Technology Innovation Program of Hunan Province (2021RC4011), the Natural Science Foundation of Hunan Province (2022JJ80104), Changsha Science and Technology Bureau project (kq2001034), and The 2020 Guangdong Provincial Science and Technology Innovation Strategy Special Fund (2020B1212030006, Guangdong-Hong Kong-Macau Joint Lab). We acknowledge Haikun Xu, and the High-Performance Computing Center of Central South University for support. The study was approved by the university’s review board.
Publisher Copyright:
© 2023 American Chemical Society.
PY - 2023/4/13
Y1 - 2023/4/13
N2 - Matched molecular pair analysis (MMPA) is a tool to extract knowledge of medicinal chemistry from existing experimental data, and it relates changes in activities or properties to specific structural changes. More recently, MMPA has also been applied in multi-objective optimization and de novo drug design. Here, we discuss the concept, techniques, and case studies of MMPA, which provide an overview of the current development in the field of MMPA. This Perspective also summarizes up-to-date MMPA applications and highlights the successes and opportunities for further MMPA advances.
AB - Matched molecular pair analysis (MMPA) is a tool to extract knowledge of medicinal chemistry from existing experimental data, and it relates changes in activities or properties to specific structural changes. More recently, MMPA has also been applied in multi-objective optimization and de novo drug design. Here, we discuss the concept, techniques, and case studies of MMPA, which provide an overview of the current development in the field of MMPA. This Perspective also summarizes up-to-date MMPA applications and highlights the successes and opportunities for further MMPA advances.
UR - https://www.scopus.com/pages/publications/85152136817
U2 - 10.1021/acs.jmedchem.2c01787
DO - 10.1021/acs.jmedchem.2c01787
M3 - Journal article
C2 - 37014039
SN - 0022-2623
VL - 66
SP - 4361
EP - 4377
JO - Journal of Medicinal Chemistry
JF - Journal of Medicinal Chemistry
IS - 7
ER -
SDG 3 Good Health and Well-being