title: Pharmacophore modeling methods in focused library selection - applications in the context of a new classification scheme.
abstract: A pharmacophore is a model which represents the key physico-chemical interactions that mediate biological activity. There is a long history of using pharmacophore modeling methods to select subsets of compounds, focused towards a specific target of interest. This paper will review existing computational methods for deriving and comparing pharmacophore models. We outline a new classification of pharmacophore methods based on the abstraction of the underlying chemical interactions which embody a pharmacophore, and the methods available to quantitatively compare them. Within the context of this classification, example studies, using specific pharmacophore modeling methods for focused library selection, will be discussed.
authors.affiliation: Accelrys, 334 Cambridge Science Park, Cambridge CB4 0WN, UK. tien.luu@accelrys.com
authors.forename: Tien T T
authors.initials: TT
authors.lastname: Luu
authors.forename: Noj
authors.initials: N
authors.lastname: Malcolm
authors.forename: Katalin
authors.initials: K
authors.lastname: Nadassy
mesh_terms: D000818:Animals; D003205:Computing Methodologies; D015195:Drug Design; D006801:Humans; D008958:Models, Molecular; D054852:Small Molecule Libraries / Q000737:chemistry* / Q000494:pharmacology
chemical_list: D054852:Small Molecule Libraries