Dorschner, Kristl V. Toomey, David Brennan, Marian P. Heinemann, Tim Duffy, Fergal J. Nolan, Kevin B. Cox, Dermot Adamo, Mauro FA Chubb, Anthony J. TIN-a combinatorial compound collection of synthetically feasible multicomponent synthesis products. <p>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 ).</p> Combinatorial Chemistry Techniques;Databases;Chemical;Drug Design;Drug Discovery;Internet;Ligands;Molecular Structure;Proteins;Small Molecule Libraries;User-Computer Interface;Clinical Pharmacology and Therapeutics 2019-11-23
    https://repository.rcsi.com/articles/journal_contribution/TIN-a_combinatorial_compound_collection_of_synthetically_feasible_multicomponent_synthesis_products_/10783385