caa a22 4500 463238966 CHVBK 20180405153307.0 cr unu---uuuuu 170326e20070101xx s 000 0 eng 10.1007/s10947-007-0023-y doi (NATIONALLICENCE)springer-10.1007/s10947-007-0023-y Modeling of drug molecule orientation within a receptor cavity in the BiS algorithm framework [Elektronische Daten] [V. Potemkin, M. Grishina, E. Bartashevich] The BiS algorithm is suggested for modeling the drug molecule orientation within a receptor cavity. It is based on the assumption of complementarity of the field created by biologically active compounds and the field of the responsive receptor. The comparison of predicted orientations of various biologically active compounds on the relevant receptors with the data of X-ray structural studies (Protein Data Bank) reveals that the results obtained with this approach surpasses those reported in the literature. The suggested technique made it possible to elucidate the details of the action mechanism of DNA antimetabolites, dihydrofolate reductase inhibitors. The dependence of the activity on the structural parameters of "ligand-receptor” complexes is determined. Springer Science+Business Media, Inc., 2007 biological activity nationallicence 3D QSAR approach nationallicence structures of receptor-ligand complexes nationallicence guest-host nationallicence Potemkin V. Chelyabinsk State University, Chelyabinsk aut Grishina M. Chelyabinsk State University, Chelyabinsk aut Bartashevich E. Chelyabinsk State University, Chelyabinsk aut Journal of Structural Chemistry Kluwer Academic Publishers-Consultants Bureau 48/1(2007-01-01), 155-160 0022-4766 48:1<155 2007 48 10947 https://doi.org/10.1007/s10947-007-0023-y text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10947-007-0023-y text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Potemkin V. Chelyabinsk State University, Chelyabinsk aut NATIONALLICENCE 700 1- Grishina M. Chelyabinsk State University, Chelyabinsk aut NATIONALLICENCE 700 1- Bartashevich E. Chelyabinsk State University, Chelyabinsk aut NATIONALLICENCE 773 0- Journal of Structural Chemistry Kluwer Academic Publishers-Consultants Bureau 48/1(2007-01-01), 155-160 0022-4766 48:1<155 2007 48 10947 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer