caa a22 4500 467938822 CHVBK 20180406153006.0 cr unu---uuuuu 170328e20061201xx s 000 0 eng 10.1007/s10822-006-9078-7 doi (NATIONALLICENCE)springer-10.1007/s10822-006-9078-7 Efficient overlay of small organic molecules using 3D pharmacophores [Elektronische Daten] [Gerhard Wolber, Alois Dornhofer, Thierry Langer] Aligning and overlaying two or more bio-active molecules is one of the key tasks in computational drug discovery and bio-activity prediction. Especially chemical-functional molecule characteristics from the view point of a macromolecular target represented as a 3D pharmacophore are the most interesting similarity measure when describing and analyzing macromolecule-ligand interaction. In this study, a novel approach for aligning rigid three-dimensional molecules according to their chemical-functional pharmacophoric features is presented and compared to the overlay of experimentally determined poses in a comparable macromolecule coordinate frame. The presented approach identifies optimal chemical feature pairs using distance and density characteristics obtained by correlating pharmacophoric geometries and thus proves to be faster than existing combinatorial alignment methods and creates more reasonable alignments than pure atom-based methods. Examples will be provided to demonstrate the feasibility, speed and intuitiveness of this method. Springer Science+Business Media, LLC, 2006 Molecular alignment nationallicence Molecular superimposition nationallicence Pharmacophore nationallicence LigandScout nationallicence Wolber Gerhard Inte:Ligand Softwareentwickungs- und Consulting GmbH, Mariahilferstrasse 74B/11, 1070, Vienna, Austria aut Dornhofer Alois Inte:Ligand Softwareentwickungs- und Consulting GmbH, Mariahilferstrasse 74B/11, 1070, Vienna, Austria aut Langer Thierry Computer-Aided Molecular Design Group, Center of Molecular Biology Innsbruck, Institute of Pharmacy, Innrain 52a, 6020, Innsbruck, Austria aut Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 20/12(2006-12-01), 773-788 0920-654X 20:12<773 2006 20 10822 https://doi.org/10.1007/s10822-006-9078-7 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10822-006-9078-7 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Wolber Gerhard Inte:Ligand Softwareentwickungs- und Consulting GmbH, Mariahilferstrasse 74B/11, 1070, Vienna, Austria aut NATIONALLICENCE 700 1- Dornhofer Alois Inte:Ligand Softwareentwickungs- und Consulting GmbH, Mariahilferstrasse 74B/11, 1070, Vienna, Austria aut NATIONALLICENCE 700 1- Langer Thierry Computer-Aided Molecular Design Group, Center of Molecular Biology Innsbruck, Institute of Pharmacy, Innrain 52a, 6020, Innsbruck, Austria aut NATIONALLICENCE 773 0- Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 20/12(2006-12-01), 773-788 0920-654X 20:12<773 2006 20 10822 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer