caa a22 4500 467938970 CHVBK 20180406153006.0 cr unu---uuuuu 170328e20060501xx s 000 0 eng 10.1007/s10822-006-9063-1 doi (NATIONALLICENCE)springer-10.1007/s10822-006-9063-1 A novel workflow for the inverse QSPR problem using multiobjective optimization [Elektronische Daten] [Nathan Brown, Ben McKay, Johann Gasteiger] A workflow for the inverse quantitative structure-property relationship (QSPR) problem is reported in this paper for the denovo design of novel chemical entities (NCE) insilico through the application of existing QSPR models to calculate multiple objectives, including prediction confidence measures, to be optimized during the denovo design process. Two physical property datasets are applied as case studies of the inverse QSPR workflow (IQW): mean molecular polarizability and aqueous solubility. The case studies demonstrate the optimization of molecular structures to within a property range of interest; the optimized structures are then validated against QSPR models that are generated from sets of alternative descriptors to those used in the IQW. The paper concludes with a discussion of the results from the case studies. Springer Science+Business Media B.V., 2006 Inverse QSPR problem nationallicence QSAR nationallicence Genetic algorithms nationallicence De novo design nationallicence Partial least squares regression nationallicence Brown Nathan Avantium Technologies B.V., P.O. Box 2915, 1000 CX, Amsterdam, The Netherlands aut McKay Ben Avantium Technologies B.V., P.O. Box 2915, 1000 CX, Amsterdam, The Netherlands aut Gasteiger Johann Computer-Chemie-Centrum and the Institute for Organic Chemistry, University of Erlangen-Nürnberg, Nägelsbachstrasse 25, D-91052, Erlangen, Germany aut Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 20/5(2006-05-01), 333-341 0920-654X 20:5<333 2006 20 10822 https://doi.org/10.1007/s10822-006-9063-1 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10822-006-9063-1 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Brown Nathan Avantium Technologies B.V., P.O. Box 2915, 1000 CX, Amsterdam, The Netherlands aut NATIONALLICENCE 700 1- McKay Ben Avantium Technologies B.V., P.O. Box 2915, 1000 CX, Amsterdam, The Netherlands aut NATIONALLICENCE 700 1- Gasteiger Johann Computer-Chemie-Centrum and the Institute for Organic Chemistry, University of Erlangen-Nürnberg, Nägelsbachstrasse 25, D-91052, Erlangen, Germany aut NATIONALLICENCE 773 0- Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 20/5(2006-05-01), 333-341 0920-654X 20:5<333 2006 20 10822 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer