title: TIN-a combinatorial compound collection of synthetically feasible multicomponent synthesis products.
abstract: The synthetic feasibility of any compound library used for virtual screening is critical to the drug discovery process. TIN, a recursive acronym for 'TIN Is Not commercial', is a virtual combinatorial database enumeration of diversity-orientated multicomponent syntheses (MCR). Using a 'one-pot' synthetic technique, 12 unique small molecule scaffolds were developed, predominantly styrylisoxazoles and bis-acetylenic ketones, with extensive derivatization potential. Importantly, the scaffolds were accessible in a single operation from commercially available sources containing R-groups which were then linked combinatorially. This resulted in a combinatorial database of over 28 million product structures, each of which is synthetically feasible. These structures can be accessed through a free Web-based 2D structure search engine or downloaded in SMILES, MOL2, and SDF formats. Subsets include a 10% diversity subset, a drug-like subset, and a lead-like subset that are also freely available for download and virtual screening ( http://mmg.rcsi.ie:8080/tin ).
authors.affiliation: Molecular and Cellular Therapeutics Department, Royal College of Surgeons in Ireland , 123 St. Stephen's Green, Dublin 2, Ireland.
authors.forename: Kristl V
authors.initials: KV
authors.lastname: Dorschner
authors.forename: David
authors.initials: D
authors.lastname: Toomey
authors.forename: Marian P
authors.initials: MP
authors.lastname: Brennan
authors.forename: Tim
authors.initials: T
authors.lastname: Heinemann
authors.forename: Fergal J
authors.initials: FJ
authors.lastname: Duffy
authors.forename: Kevin B
authors.initials: KB
authors.lastname: Nolan
authors.forename: Dermot
authors.initials: D
authors.lastname: Cox
authors.forename: Mauro F A
authors.initials: MF
authors.lastname: Adamo
authors.forename: Anthony J
authors.initials: AJ
authors.lastname: Chubb
mesh_terms: D020650:Combinatorial Chemistry Techniques; D062126:Databases, Chemical; D015195:Drug Design; D055808:Drug Discovery; D020407:Internet; D008024:Ligands; D015394:Molecular Structure; D011506:Proteins / Q000737:chemistry; D054852:Small Molecule Libraries; D014584:User-Computer Interface
chemical_list: D008024:Ligands; D011506:Proteins; D054852:Small Molecule Libraries