title: Evolution of the physicochemical properties of marketed drugs: can history foretell the future?
abstract: A set of diverse bioactive molecules, relevant from a medicinal chemistry viewpoint, was assembled and used to navigate the physicochemical property space of new and old, or traditional drugs against a larger set of 12,000 diverse bioactive small molecules. Most drugs on the market only occupy a fraction of the property space of the bioactive molecules, whereas new molecular entities (NMEs) approved since 2002 are moving away from this traditional drug space. In this new territory, semi-empirical rules derived from knowledge accumulated from historic, older molecules are not necessarily valid and different liabilities become more prominent.
authors.affiliation: Novartis Institutes for BioMedical Research, Basel, Switzerland.
authors.forename: Bernard
authors.initials: B
authors.lastname: Faller
authors.forename: Giorgio
authors.initials: G
authors.lastname: Ottaviani
authors.forename: Peter
authors.initials: P
authors.lastname: Ertl
authors.forename: Giuliano
authors.initials: G
authors.lastname: Berellini
authors.forename: Alan
authors.initials: A
authors.lastname: Collis
mesh_terms: D001688:Biological Products / Q000737:chemistry; D055598:Chemical Phenomena; D017277:Drug Approval; D004345:Drug Industry / Q000639:trends; D005544:Forecasting; D006801:Humans; D015394:Molecular Structure; D004364:Pharmaceutical Preparations / Q000737:chemistry* / Q000191:economics / Q000378:metabolism; D054852:Small Molecule Libraries; D014481:United States; D014486:United States Food and Drug Administration
chemical_list: D001688:Biological Products; D004364:Pharmaceutical Preparations; D054852:Small Molecule Libraries