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http://hdl.handle.net/20.500.12128/20259
Tytuł: | Two Decades of 4D-QSAR: A Dying Art or Staging a Comeback? |
Autor: | Bąk, Andrzej |
Słowa kluczowe: | 4D-QSAR; structure-based SAR; receptor-dependent models; 4D-derived descriptors |
Data wydania: | 2021 |
Źródło: | "International Journal of Molecular Sciences" (2021), Vol. 22, iss.10, art. no. 5212 |
Abstrakt: | A key question confronting computational chemists concerns the preferable ligand geometry
that fits complementarily into the receptor pocket. Typically, the postulated ‘bioactive’ 3D
ligand conformation is constructed as a ‘sophisticated guess’ (unnecessarily geometry-optimized)
mirroring the pharmacophore hypothesis—sometimes based on an erroneous prerequisite. Hence,
4D-QSAR scheme and its ‘dialects’ have been practically implemented as higher level of model
abstraction that allows the examination of the multiple molecular conformation, orientation and
protonation representation, respectively. Nearly a quarter of a century has passed since the eminent
work of Hopfinger appeared on the stage; therefore the natural question occurs whether 4D-QSAR
approach is still appealing to the scientific community? With no intention to be comprehensive, a
review of the current state of art in the field of receptor-independent (RI) and receptor-dependent
(RD) 4D-QSAR methodology is provided with a brief examination of the ‘mainstream’ algorithms. In
fact, a myriad of 4D-QSAR methods have been implemented and applied practically for a diverse
range of molecules. It seems that, 4D-QSAR approach has been experiencing a promising renaissance
of interests that might be fuelled by the rising power of the graphics processing unit (GPU) clusters
applied to full-atom MD-based simulations of the protein-ligand complexes. |
URI: | http://hdl.handle.net/20.500.12128/20259 |
DOI: | 10.3390/ijms22105212 |
ISSN: | 1422-0067 |
Pojawia się w kolekcji: | Artykuły (WNŚiT)
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