Computational Medicinal Chemistry to Target GPCRs
Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review
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Computational Medicinal Chemistry to Target GPCRs. / Kiss, Dóra Judit; Pándy-Szekeres, Gáspár; Keserű, György Miklós.
Comprehensive Pharmacology. Vol. 2 Elsevier, 2022. p. 84-114.Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review
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TY - CHAP
T1 - Computational Medicinal Chemistry to Target GPCRs
AU - Kiss, Dóra Judit
AU - Pándy-Szekeres, Gáspár
AU - Keserű, György Miklós
N1 - Publisher Copyright: © 2022 Elsevier Inc. All rights reserved
PY - 2022
Y1 - 2022
N2 - In this chapter, we aim to summarize the most important and most relevant computational medicinal chemistry approaches used in the discovery of GPCR ligands. We introduce the applied computational methods and resources through the most frequent tasks/problems researchers encounter during computational studies targeting GPCRs. The chapter starts from structure preparation and goes through the steps of an imaginary comprehensive computational study tackling the questions like selectivity, functional selectivity and biased signaling. The spread of this chapter does not allow to dive deeply into the technical details of the specific methods, rather we refer the reader to more specific reviews. In the text, we mainly highlight the successful applications of the most wide-spread methods available while pointing out potential drawbacks as well.
AB - In this chapter, we aim to summarize the most important and most relevant computational medicinal chemistry approaches used in the discovery of GPCR ligands. We introduce the applied computational methods and resources through the most frequent tasks/problems researchers encounter during computational studies targeting GPCRs. The chapter starts from structure preparation and goes through the steps of an imaginary comprehensive computational study tackling the questions like selectivity, functional selectivity and biased signaling. The spread of this chapter does not allow to dive deeply into the technical details of the specific methods, rather we refer the reader to more specific reviews. In the text, we mainly highlight the successful applications of the most wide-spread methods available while pointing out potential drawbacks as well.
KW - Docking
KW - GPCR
KW - Homology model
KW - Ligand similarity
KW - Molecular dynamics
KW - Pharmacophores
KW - QSAR
KW - Virtual screening
U2 - 10.1016/B978-0-12-820472-6.00208-5
DO - 10.1016/B978-0-12-820472-6.00208-5
M3 - Book chapter
AN - SCOPUS:85151182781
VL - 2
SP - 84
EP - 114
BT - Comprehensive Pharmacology
PB - Elsevier
ER -
ID: 343168147