title: Boltzmann-Enhanced Flexible Atom-Pair Kernel with Dynamic Dimension Reduction.
authors.affiliation: Center for Bioinformatics, University of Tübingen, Sand 1, 72076 Tübingen, Germany phone/fax: +49 7071 29 77175/+49 7071 29 5091. andreas.jahn@uni-tuebingen.de.
authors.forename: Andreas
authors.initials: A
authors.lastname: Jahn
authors.affiliation: Center for Bioinformatics, University of Tübingen, Sand 1, 72076 Tübingen, Germany phone/fax: +49 7071 29 77175/+49 7071 29 5091.
authors.forename: Georg
authors.initials: G
authors.lastname: Hinselmann
authors.affiliation: Center for Bioinformatics, University of Tübingen, Sand 1, 72076 Tübingen, Germany phone/fax: +49 7071 29 77175/+49 7071 29 5091.
authors.forename: Lars
authors.initials: L
authors.lastname: Rosenbaum
authors.affiliation: Center for Bioinformatics, University of Tübingen, Sand 1, 72076 Tübingen, Germany phone/fax: +49 7071 29 77175/+49 7071 29 5091.|Current address: Eli Lilly UK, Erl Wood Manor, Windlesham, Surrey GU20 6PH, UK.
authors.forename: Nikolas
authors.initials: N
authors.lastname: Fechner
authors.affiliation: Center for Bioinformatics, University of Tübingen, Sand 1, 72076 Tübingen, Germany phone/fax: +49 7071 29 77175/+49 7071 29 5091.
authors.forename: Andreas
authors.initials: A
authors.lastname: Zell
keywords: 4D-QSAR; Boltzmann distribution; Gaussian mixture model; Machine learning; Molecular similarity