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Release of 50 new, drug-like compounds and their computational target predictions for open source anti-tubercular drug discovery.
Rebollo-Lopez MJ, Lelièvre J, Alvarez-Gomez D, Castro-Pichel J, Martínez-Jiménez F, Papadatos G, Kumar V, Colmenarejo G, Mugumbate G, Hurle M, Barroso V, Young RJ, Martinez-Hoyos M, González del Río R, Bates RH, Lopez-Roman EM, Mendoza-Losana A, Brown JR, Alvarez-Ruiz E, Marti-Renom MA, Overington JP, Cammack N, Ballell L, Barros-Aguire D. Rebollo-Lopez MJ, et al. Among authors: papadatos g. PLoS One. 2015 Dec 7;10(12):e0142293. doi: 10.1371/journal.pone.0142293. eCollection 2015. PLoS One. 2015. PMID: 26642067 Free PMC article.
Open Source Drug Discovery: Highly Potent Antimalarial Compounds Derived from the Tres Cantos Arylpyrroles.
Williamson AE, Ylioja PM, Robertson MN, Antonova-Koch Y, Avery V, Baell JB, Batchu H, Batra S, Burrows JN, Bhattacharyya S, Calderon F, Charman SA, Clark J, Crespo B, Dean M, Debbert SL, Delves M, Dennis AS, Deroose F, Duffy S, Fletcher S, Giaever G, Hallyburton I, Gamo FJ, Gebbia M, Guy RK, Hungerford Z, Kirk K, Lafuente-Monasterio MJ, Lee A, Meister S, Nislow C, Overington JP, Papadatos G, Patiny L, Pham J, Ralph SA, Ruecker A, Ryan E, Southan C, Srivastava K, Swain C, Tarnowski MJ, Thomson P, Turner P, Wallace IM, Wells TN, White K, White L, Willis P, Winzeler EA, Wittlin S, Todd MH. Williamson AE, et al. Among authors: papadatos g. ACS Cent Sci. 2016 Oct 26;2(10):687-701. doi: 10.1021/acscentsci.6b00086. Epub 2016 Sep 14. ACS Cent Sci. 2016. PMID: 27800551 Free PMC article.
The ChEMBL database: a taster for medicinal chemists.
Papadatos G, Overington JP. Papadatos G, et al. Future Med Chem. 2014 Mar;6(4):361-4. doi: 10.4155/fmc.14.8. Future Med Chem. 2014. PMID: 24635517 Free article. No abstract available.
ChEMBL web services: streamlining access to drug discovery data and utilities.
Davies M, Nowotka M, Papadatos G, Dedman N, Gaulton A, Atkinson F, Bellis L, Overington JP. Davies M, et al. Among authors: papadatos g. Nucleic Acids Res. 2015 Jul 1;43(W1):W612-20. doi: 10.1093/nar/gkv352. Epub 2015 Apr 16. Nucleic Acids Res. 2015. PMID: 25883136 Free PMC article.
Unprecedently Large-Scale Kinase Inhibitor Set Enabling the Accurate Prediction of Compound-Kinase Activities: A Way toward Selective Promiscuity by Design?
Christmann-Franck S, van Westen GJ, Papadatos G, Beltran Escudie F, Roberts A, Overington JP, Domine D. Christmann-Franck S, et al. Among authors: papadatos g. J Chem Inf Model. 2016 Sep 26;56(9):1654-75. doi: 10.1021/acs.jcim.6b00122. Epub 2016 Aug 11. J Chem Inf Model. 2016. PMID: 27482722 Free PMC article.
A large-scale crop protection bioassay data set.
Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. Gaulton A, et al. Among authors: papadatos g. Sci Data. 2015 Jul 7;2:150032. doi: 10.1038/sdata.2015.32. eCollection 2015. Sci Data. 2015. PMID: 26175909 Free PMC article.
47 results