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TIN-a combinatorial compound collection of synthetically feasible multicomponent synthesis products.

journal contribution
posted on 23.11.2019 by Kristl V. Dorschner, David Toomey, Marian P. Brennan, Tim Heinemann, Fergal J. Duffy, Kevin B. Nolan, Dermot Cox, Mauro FA Adamo, Anthony J. Chubb

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 ).

Funding

Health Research Board, Irish Research Council, Science Foundation Ireland

History

Comments

The original article is available at http://pubs.acs.org/doi/abs/10.1021/ci100443x

Published Citation

Dorschner KV, Toomey D, Brennan MP, Heinemann T, Duffy FJ, Nolan KB, Cox D, Adamo MFA, Chubb AJ. IN-a combinatorial compound collection of synthetically feasible multicomponent synthesis products. Journal of Chemical Information and Modeling. 2011;51(5):986-95.

Publication Date

23/05/2011

PubMed ID

21495663

Exports