Abstract:
:Fast Fourier transform (FFT) based approaches have been successful in application to modeling of relatively rigid protein-protein complexes. Recently, we have been able to adapt the FFT methodology to treatment of flexible protein-peptide interactions. Here, we report our latest attempt to expand the capabilities of the FFT approach to treatment of flexible protein-ligand interactions in application to the D3R PL-2016-1 challenge. Based on the D3R assessment, our FFT approach in conjunction with Monte Carlo minimization off-grid refinement was among the top performing methods in the challenge. The potential advantage of our method is its ability to globally sample the protein-ligand interaction landscape, which will be explored in further applications.
journal_name
J Comput Aided Mol Desjournal_title
Journal of computer-aided molecular designauthors
Padhorny D,Hall DR,Mirzaei H,Mamonov AB,Moghadasi M,Alekseenko A,Beglov D,Kozakov Ddoi
10.1007/s10822-017-0069-7subject
Has Abstractpub_date
2018-01-01 00:00:00pages
225-230issue
1eissn
0920-654Xissn
1573-4951pii
10.1007/s10822-017-0069-7journal_volume
32pub_type
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