title: Drug-like annotation and duplicate analysis of a 23-supplier chemical database totalling 2.7 million compounds.
abstract: We have implemented five drug-like filters, based on 1D and 2D molecular descriptors, and applied them to characterize the drug-like properties of commercially available chemical compounds. In addition to previously published filters (Lipinski and Veber), we implemented a filter for medicinal chemistry tractability based on lists of chemical features drawn up by a panel of medicinal chemists. A filter based on the modeling of aqueous solubility (>1 microM) was derived in-house, as well as another based on the modeling of Caco-2 passive membrane permeability (>10 nm/s). A library of 2.7 million compounds was collated from the 23 compound suppliers and analyzed with these filters, highlighting a tendency toward highly lipophilic compounds. The library contains 1.6 M unique structures, of which 37% (607,223) passed all five drug-like filters. None of the 23 suppliers provides all the members of the drug-like subset, emphasizing the benefit of considering compounds from various compound suppliers as a source of diversity for drug discovery.
authors.affiliation: Vernalis (Cambridge) Ltd., Granta Park, Abington, Cambridge, CB1 6GB, UK. n.baurin@vernalis.com
authors.forename: N
authors.initials: N
authors.lastname: Baurin
authors.forename: R
authors.initials: R
authors.lastname: Baker
authors.forename: C
authors.initials: C
authors.lastname: Richardson
authors.forename: I
authors.initials: I
authors.lastname: Chen
authors.forename: N
authors.initials: N
authors.lastname: Foloppe
authors.forename: A
authors.initials: A
authors.lastname: Potter
authors.forename: A
authors.initials: A
authors.lastname: Jordan
authors.forename: S
authors.initials: S
authors.lastname: Roughley
authors.forename: M
authors.initials: M
authors.lastname: Parratt
authors.forename: P
authors.initials: P
authors.lastname: Greaney
authors.forename: D
authors.initials: D
authors.lastname: Morley
authors.forename: R E
authors.initials: RE
authors.lastname: Hubbard