title: Robust molecular representations for modelling and design derived from atomic partial charges.
abstract: Ab initio derived atomic partial charges offer a simple, yet informative representation of the molecular electron density. We demonstrate the potential of different partial charge schemes for molecular descriptor construction. NPA and CM5 charges turned out to be largely conformation-independent and constitute representations of choice for molecular modelling and design.
authors.affiliation: Department of Chemistry and Applied Biosciences, ETH Zürich, Vladimir-Prelog-Weg 4, 8093 Zürich, Switzerland. gisbert.schneider@pharma.ethz.ch.
authors.forename: A R
authors.initials: AR
authors.lastname: Finkelmann
authors.affiliation: Bayer Pharma AG, Global Drug Discovery, Aprather Weg 18a, D-42096 Wuppertal, Germany.
authors.forename: A H
authors.initials: AH
authors.lastname: Göller
authors.affiliation: Department of Chemistry and Applied Biosciences, ETH Zürich, Vladimir-Prelog-Weg 4, 8093 Zürich, Switzerland. gisbert.schneider@pharma.ethz.ch.
authors.forename: G
authors.initials: G
authors.lastname: Schneider