http://hdl.handle.net/20.500.12128/20259
Title: | Two Decades of 4D-QSAR: A Dying Art or Staging a Comeback? |
Authors: | Bąk, Andrzej |
Keywords: | 4D-QSAR; structure-based SAR; receptor-dependent models; 4D-derived descriptors |
Issue Date: | 2021 |
Citation: | "International Journal of Molecular Sciences" (2021), Vol. 22, iss.10, art. no. 5212 |
Abstract: | 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 |
Appears in Collections: | Artykuły (WNŚiT) |
File | Description | Size | Format | |
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Bak_two_decades_of_4d_qsar.pdf | 3,81 MB | Adobe PDF | View/Open |
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