caa a22 4500 467939012 CHVBK 20180406153006.0 cr unu---uuuuu 170328e20060201xx s 000 0 eng 10.1007/s10822-006-9038-2 doi (NATIONALLICENCE)springer-10.1007/s10822-006-9038-2 Investigation of substituent effect of 1-(3,3-diphenylpropyl)-piperidinyl phenylacetamides on CCR5 binding affinity using QSAR and virtual screening techniques [Elektronische Daten] [Antreas Afantitis, Georgia Melagraki, Haralambos Sarimveis, Panayiotis Koutentis, John Markopoulos, Olga Igglessi-Markopoulou] Summary: A linear quantitative-structure activity relationship model is developed in this work using Multiple Linear Regression Analysis as applied to a series of 51 1-(3,3-diphenylpropyl)-piperidinyl phenylacetamides derivatives with CCR5 binding affinity. For the selection of the best variables the Elimination Selection-Stepwise Regression Method (ES-SWR) is utilized. The predictive ability of the model is evaluated against a set of 13 compounds. Based on the produced QSAR model and an analysis on the domain of its applicability, the effects of various structural modifications on biological activity are investigated. The study leads to a number of guanidine derivatives with significantly improved predicted activities. Springer Science+Business Media, Inc., 2006 CCR5 nationallicence binding affinity nationallicence QSAR nationallicence virtual screening nationallicence Afantitis Antreas School of Chemical Engineering, National Technical University of Athens, Athens, Greece aut Melagraki Georgia School of Chemical Engineering, National Technical University of Athens, Athens, Greece aut Sarimveis Haralambos School of Chemical Engineering, National Technical University of Athens, Athens, Greece aut Koutentis Panayiotis Department of Chemistry, University of Cyprus, P.O. Box 20537, 1678, Nicosia, Cyprus aut Markopoulos John Department of Chemistry, University of Athens, Athens, Greece aut Igglessi-Markopoulou Olga School of Chemical Engineering, National Technical University of Athens, Athens, Greece aut Journal of Computer-Aided Molecular Design Springer Netherlands 20/2(2006-02-01), 83-95 0920-654X 20:2<83 2006 20 10822 https://doi.org/10.1007/s10822-006-9038-2 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10822-006-9038-2 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Afantitis Antreas School of Chemical Engineering, National Technical University of Athens, Athens, Greece aut NATIONALLICENCE 700 1- Melagraki Georgia School of Chemical Engineering, National Technical University of Athens, Athens, Greece aut NATIONALLICENCE 700 1- Sarimveis Haralambos School of Chemical Engineering, National Technical University of Athens, Athens, Greece aut NATIONALLICENCE 700 1- Koutentis Panayiotis Department of Chemistry, University of Cyprus, P.O. Box 20537, 1678, Nicosia, Cyprus aut NATIONALLICENCE 700 1- Markopoulos John Department of Chemistry, University of Athens, Athens, Greece aut NATIONALLICENCE 700 1- Igglessi-Markopoulou Olga School of Chemical Engineering, National Technical University of Athens, Athens, Greece aut NATIONALLICENCE 773 0- Journal of Computer-Aided Molecular Design Springer Netherlands 20/2(2006-02-01), 83-95 0920-654X 20:2<83 2006 20 10822 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer