Computational Multitarget Drug Design.
Designing drugs that can simultaneously interact with multiple targets is a promising approach for treating complicated diseases. Compared to using combinations of single target drugs, multitarget drugs have advantages of higher efficacy, improved safety profile, and simpler administration. Many in silico methods have been developed to approach different aspects of this polypharmacology-guided drug design, particularly for drug repurposing and multitarget drug design. In this review, we summarize recent progress in computational multitarget drug design and discuss their advantages and limitations. Perspectives for future drug development will also be discussed.
Peking-Tsinghua Center for Life Sciences, Academy for Advanced Interdisciplinary Studies (AAIS), Peking University , Beijing 100871, People's Republic of China.
Weilin
W
Zhang
Center for Quantitative Biology, Academy for Advanced Interdisciplinary Studies (AAIS), Peking University , Beijing 100871, People's Republic of China.
Jianfeng
J
Pei
Peking-Tsinghua Center for Life Sciences, Academy for Advanced Interdisciplinary Studies (AAIS), Peking University , Beijing 100871, People's Republic of China.|Center for Quantitative Biology, Academy for Advanced Interdisciplinary Studies (AAIS), Peking University , Beijing 100871, People's Republic of China.|BNLMS, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, College of Chemistry and Molecular Engineering, Peking University , Beijing 100871, People's Republic of China.
Luhua
0000-0002-8343-7587
L
Lai
D017076:Computer-Aided Design; D008024:Ligands; D008958:Models, Molecular; D064798:Polypharmacology; D011487:Protein Conformation
D008024:Ligands