caa a22 4500 467938806 CHVBK 20180406153006.0 cr unu---uuuuu 170328e20061201xx s 000 0 eng 10.1007/s10822-006-9086-7 doi (NATIONALLICENCE)springer-10.1007/s10822-006-9086-7 Incorporating partial matches within multiobjective pharmacophore identification [Elektronische Daten] [Simon Cottrell, Valerie Gillet, Robin Taylor] This paper describes the extension of our earlier multiobjective method for generating plausible pharmacophore hypotheses to incorporate partial matches. Diverse sets of molecules rarely adopt exactly the same binding mode, and so allowing the identification of partial matches allows our program to be applied to larger and more diverse datasets. The method explores the conformational space of a series of ligands simultaneously with their alignment using a multiobjective genetic algorithm (MOGA). The principles of Pareto ranking are used to evolve a diverse set of pharmacophore hypotheses that are optimised on conformational energy of the ligands, the goodness of the overlay and the volume of the overlay. A partial match is defined as a pharmacophoric feature that is present in at least two, but not all, of the ligands in the set. The number of ligands that map to a given pharmacophore point is taken into account when evaluating an overlay. The method is applied to a number of test cases extracted from the Protein Data Bank (PDB) where the true overlay is known. Springer Science+Business Media, LLC, 2006 Pharmacophore nationallicence Molecular alignment nationallicence MOGA nationallicence Multiobjective optimisation nationallicence Multiobjective genetic algorithm nationallicence Partial matches nationallicence Cottrell Simon Department of Information Studies, University of Sheffield, Regent Court, 211 Portobello Street, S1 4DP, Sheffield, UK aut Gillet Valerie Department of Information Studies, University of Sheffield, Regent Court, 211 Portobello Street, S1 4DP, Sheffield, UK aut Taylor Robin Cambridge Crystallographic Data Centre, 12 Union Road, CB2 1EZ, Cambridge, UK aut Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 20/12(2006-12-01), 735-749 0920-654X 20:12<735 2006 20 10822 https://doi.org/10.1007/s10822-006-9086-7 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10822-006-9086-7 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Cottrell Simon Department of Information Studies, University of Sheffield, Regent Court, 211 Portobello Street, S1 4DP, Sheffield, UK aut NATIONALLICENCE 700 1- Gillet Valerie Department of Information Studies, University of Sheffield, Regent Court, 211 Portobello Street, S1 4DP, Sheffield, UK aut NATIONALLICENCE 700 1- Taylor Robin Cambridge Crystallographic Data Centre, 12 Union Road, CB2 1EZ, Cambridge, UK aut NATIONALLICENCE 773 0- Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 20/12(2006-12-01), 735-749 0920-654X 20:12<735 2006 20 10822 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer