A copy of this work was available on the public web and has been preserved in the Wayback Machine. The capture dates from 2019; you can also visit the original URL.
The file type is application/pdf.
Filters
Discovery of small molecule inhibitors of ubiquitin-like poxvirus proteinase I7L using homology modeling and covalent docking approaches
2007
Journal of Computer-Aided Molecular Design
Preserved Fulltext
The 3D model of the I7L ligand binding site was used to perform covalent docking and VLS of a comprehensive library of about 230,000 available ketone and aldehyde compounds. ...
These experimental results both validate our I7L ligand binding model and provide initial leads for rational optimization of poxvirus I7L proteinase inhibitors. ...
Outside of the Poxviridae, I7L has only a distant homology to ubiquitin-like proteases (ULPs) of viral [10, 11] and eukaryotic [12] [13] [14] origin. ...
doi:10.1007/s10822-007-9138-7
pmid:17960327
fatcat:dza64g2aljawnibhkozwtpi7nq
Theory and Applications of Covalent Docking in Drug Discovery: Merits and Pitfalls
2015
Molecules
Preserved Fulltext
A copy of this work was available on the public web and has been preserved in the Wayback Machine. The capture dates from 2018; you can also visit the original URL.
The file type is application/pdf.
The present art of drug discovery and design of new drugs is based on suicidal irreversible inhibitors. Covalent inhibition is the strategy that is used to achieve irreversible inhibition. ...
design workflows; (iv) applications covalent docking: case studies and (v) shortcomings and future perspectives of covalent docking. ...
Lastly, authors like to acknowledge the Centre of High Performance Computing (CHPC), Capetown for financial and technical supports. ...
doi:10.3390/molecules20021984
pmid:25633330
fatcat:lphyxur5tndspj7oxeomiuttda