Abstract:
:Demand for novel GPCR modulators is increasing as the association between the GPCR signaling pathway and numerous diseases such as cancers, psychological and metabolic disorders continues to be established. In silico structure-based drug design (SBDD) offers an outlet where researchers could exploit the accumulating structural information of GPCR to expedite the process of drug discovery. The coupling of structure-based approaches such as virtual screening and molecular docking with molecular dynamics and/or Monte Carlo simulation aids in reflecting the dynamics of proteins in nature into previously static docking studies, thus enhancing the accuracy of rationally designed ligands. This review will highlight recent computational strategies that incorporate protein flexibility into SBDD of GPCR-targeted ligands.
journal_name
Curr Opin Struct Bioljournal_title
Current opinion in structural biologyauthors
Lee Y,Lazim R,Macalino SJY,Choi Sdoi
10.1016/j.sbi.2019.03.015subject
Has Abstractpub_date
2019-04-01 00:00:00pages
147-153eissn
0959-440Xissn
1879-033Xpii
S0959-440X(18)30169-6journal_volume
55pub_type
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