Zobrazeno 1 - 2
of 2
pro vyhledávání: '"Viktor Zosimov"'
Accounting for Intraligand Interactions in Flexible Ligand Docking with a PMF-Based Scoring Function
Publikováno v:
Journal of Chemical Information and Modeling. 55:2121-2137
We analyzed the frequency with which intraligand contacts occurred in a set of 1300 protein-ligand complexes [ Plewczynski et al. J. Comput. Chem. 2011 , 32 , 742 - 755 .]. Our analysis showed that flexible ligands often form intraligand hydrophobic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::352a4add1ea2076b1416e003270c82d0
https://doi.org/10.1021/acs.jcim.5b00158
https://doi.org/10.1021/acs.jcim.5b00158
A very large diversity space of synthetically accessible compounds for use with drug design programs
Autor:
Olga Demina, Evgeny Mazin, Peter K. Vlasov, Anatoliy Rubinov, Maxim Smolov, Dmitry Lepikhin, Cary Queen, Viktor Zosimov, Natalia Zaitseva, Valery V. Fokin, Denis Khachko, S. I. Nikitin, Sergey Mikhalev, Vera Solovieva
Publikováno v:
Journal of Computer-Aided Molecular Design. 19:47-63
We have constructed a very large virtual diversity space containing more than 10(13) chemical compounds. The diversity space is built from about 400 combinatorial libraries, which have been expanded by choosing sizeable collections of suitable R-grou
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f116b87ba279be0f3a463996ecda759a
https://doi.org/10.1007/s10822-005-0097-6
https://doi.org/10.1007/s10822-005-0097-6