USR-VS
a webserver for ligand-based virtual screening powered by ultrafast shape recognition techniques
a webserver for ligand-based virtual screening powered by ultrafast shape recognition techniques
Here are two examples: ZINC00537755.sdf PubChem42611257.sdf
If the input file contains more than one molecule,
only the first molecule will be used.
Alternative molecular similarity methods usually lead to the discovery of different active molecules for the same target. USR has discovered previously unknown bioactive molecules for a range of targets. USRCAT has obtained substantially better retrospective performance.
The USR or USRCAT similarity between the query molecule and each of the 94M 3D conformers of 23M molecules will be calculated.
The user will be redirected to the result page with a unique URL.
Hongjian Li, Kwong-S. Leung, Man-H. Wong and Pedro J. Ballester. USR-VS: a web server for large-scale prospective virtual screening using ultrafast shape recognition techniques. Nucleic Acids Research, 44(W1):W436-W441, 2016. DOI: 10.1093/nar/gkw320
Pedro J. Ballester and W. Graham Richards. Ultrafast shape recognition to search compound databases for similar molecular shapes. Journal of Computational Chemistry, 28(10):1711-1723, 2007. DOI: 10.1002/jcc.20681
Pedro J. Ballester. Ultrafast shape recognition: method and applications. Future Medicinal Chemistry, 3(1):65-78, 2011. DOI: 10.4155/fmc.10.280
Adrian M Schreyer and Tom Blundell. USRCAT: real-time ultrafast shape recognition with pharmacophoric constraints. Journal of Cheminformatics, 4(1):27, 2012. DOI: 10.1186/1758-2946-4-27
Birgit Hoeger, Maren Diether, Pedro J. Ballester and Maja Köhn. Biochemical evaluation of virtual screening methods reveals a cell-active inhibitor of the cancer-promoting phosphatases of regenerating liver. European Journal of Medicinal Chemistry, 88:89-100, 2014. DOI: 10.1016/j.ejmech.2014.08.060
Sachin P. Patil, Pedro J. Ballester and Cassidy R. Kerezsi. Prospective virtual screening for novel p53-MDM2 inhibitors using ultrafast shape recognition. Journal of Computer-Aided Molecular Design, 28(2):89-97, 2014. DOI: 10.1007/s10822-014-9732-4
Pedro J. Ballester, Martina Mangold, Nigel I. Howard, Richard L. Marchese Robinson, Chris Abell, Jochen Blumberger and John B. O. Mitchell. Hierarchical virtual screening for the discovery of new molecular scaffolds in antibacterial hit identification. Journal of The Royal Society Interface, 9(77):3196-3207, 2012. DOI: 10.1098/rsif.2012.0569
Pedro J. Ballester, Isaac Westwood, Nicola Laurieri, Edith Sim and W. Graham Richards. Prospective virtual screening with Ultrafast Shape Recognition: the identification of novel inhibitors of arylamine N-acetyltransferases. Journal of The Royal Society Interface, 7(43):335-342, 2009. DOI: 10.1098/rsif.2009.0170