Publications
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Extending in silico mechanism-of-action analysis by annotating targets with pathways: application to cellular cytotoxicity readouts. Liggi S, Drakakis G, Koutsoukas A, Cortes-Ciriano I, Martínez-Alonso P, Malliavin TE, Velazquez-Campoy A, Brewerton SC, Bodkin MJ, Evans DA, Glen RC, Carrodeguas JA, Bender A. Future Med Chem. 2014 Dec;6(18):2029-56.
A combination of computational and experimental approaches identifies DNA sequence constraints associated with target site binding specificity of the transcription factor CSL. Torella R, Li J, Kinrade E, Cerda-Moya G, Contreras AN, Foy R, Stojnic R, Glen RC, Kovall RA, Adryan B, Bray SJ. Nucleic Acids Res. 2014;42(16):10550-63.
Cytochrome P450 site of metabolism prediction from 2D topological fingerprints using GPU accelerated probabilistic classifiers. Tyzack JD, Mussa HY, Williamson MJ, Kirchmair J, Glen RC. J Cheminform. 2014 May 27;6:29.
How diverse are diversity assessment methods? A comparative analysis and benchmarking of molecular descriptor space. Koutsoukas A, Paricharak S, Galloway WR, Spring DR, Ijzerman AP, Glen RC, Marcus D, Bender A. J Chem Inf Model. 2014 Jan 27;54(1):230-42.
FAst MEtabolizer (FAME): A rapid and accurate predictor of sites of metabolism in multiple species by endogenous enzymes. Kirchmair J, Williamson MJ, Afzal AM, Tyzack JD, Choy AP, Howlett A, Rydberg P, Glen RC. J Chem Inf Model. 2013 Nov 25;53(11):2896-907.
Full "Laplacianised" posterior naive Bayesian algorithm. Mussa HY, Mitchell JB, Glen RC. J Cheminform. 2013 Aug 23;5(1):37.
In silico target predictions: defining a benchmarking data set and comparison of performance of the multiclass Naïve Bayes and Parzen-Rosenblatt window. Koutsoukas A, Lowe R, Kalantarmotamedi Y, Mussa HY, Klaffke W, Mitchell JB, Glen RC, Bender A. J Chem Inf Model. 2013 Aug 26;53(8):1957-66.
Prediction of cytochrome P450 xenobiotic metabolism: tethered docking and reactivity derived from ligand molecular orbital analysis. Tyzack JD, Williamson MJ, Torella R, Glen RC. J Chem Inf Model. 2013 Jun 24;53(6):1294-305.
Diversity selection of compounds based on 'protein affinity fingerprints' improves sampling of bioactive chemical space. Nguyen HP, Koutsoukas A, Mohd Fauzi F, Drakakis G, Maciejewski M, Glen RC, Bender A. Chem Biol Drug Des. 2013 Sep;82(3):252-66.
Chemogenomics approaches to rationalizing the mode-of-action of traditional Chinese and Ayurvedic medicines. Mohd Fauzi F, Koutsoukas A, Lowe R, Joshi K, Fan TP, Glen RC, Bender A. J Chem Inf Model. 2013 Mar 25;53(3):661-73.
How do metabolites differ from their parent molecules and how are they excreted? Kirchmair J, Howlett A, Peironcely JE, Murrell DS, Williamson MJ, Adams SE, Hankemeier T, van Buren L, Duchateau G, Klaffke W, Glen RC. J Chem Inf Model. 2013 Feb 25;53(2):354-67.
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