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Data-Driven Drug Discovery and Molecular Informatics

Dr Isidro Cortes Ciriano

Research Fellow

Publications

Comparing the Influence of Simulated Experimental Errors on 12 Machine Learning Algorithms in Bioactivity Modeling Using 12 Diverse Data Sets.
I Cortes-Ciriano, A Bender, TE Malliavin
– Journal of Chemical Information and Modeling
(2015)
55,
1413
(doi: 10.1021/acs.jcim.5b00101)
Temperature Accelerated Molecular Dynamics with Soft-Ratcheting Criterion Orients Enhanced Sampling by Low-Resolution Information
I Cortes-Ciriano, G Bouvier, M Nilges, L Maragliano, TE Malliavin
– Journal of Chemical Theory and Computation
(2015)
11,
3446
(doi: 10.1021/acs.jctc.5b00153)
Prediction of PARP Inhibition with Proteochemometric Modelling and Conformal Prediction
I Cortés-Ciriano, A Bender, T Malliavin
– Molecular Informatics
(2015)
34,
357
(doi: 10.1002/minf.201400165)
Proteochemometric modelling coupled to in silico target prediction: An integrated approach for the simultaneous prediction of polypharmacology and binding affinity/potency of small molecules
S Paricharak, I Cortés-Ciriano, AP IJzerman, TE Malliavin, A Bender
– Journal of Cheminformatics
(2015)
7,
15
(doi: 10.1186/s13321-015-0063-9)
Identification of binding sites and favorable ligand binding moieties by virtual screening and self-organizing map analysis.
E Harigua-Souiai, I Cortes-Ciriano, N Desdouits, TE Malliavin, I Guizani, M Nilges, A Blondel, G Bouvier
– BMC bioinformatics
(2015)
16,
93
(doi: 10.1186/s12859-015-0518-z)
Prediction of PARP Inhibition with Proteochemometric Modelling and Conformal Prediction.
I Cortés-Ciriano, A Bender, T Malliavin
– Mol Inform
(2015)
34,
357
(doi: 10.1002/minf.201400165)
Applications of proteochemometrics - from species extrapolation to cell line sensitivity modelling
I Cortes-Ciriano, GJP van Westen, DS Murrell, EB Lenselink, A Bender, TE Malliavin
– BMC Bioinformatics
(2015)
16,
A4
(doi: 10.1186/1471-2105-16-s3-a4)
Prediction of the potency of mammalian cyclooxygenase inhibitors with ensemble proteochemometric modeling
I Cortes-Ciriano, DS Murrell, GJ van Westen, A Bender, TE Malliavin
– Journal of cheminformatics
(2015)
7,
1
(doi: 10.1186/s13321-014-0049-z)
Polypharmacology modelling using proteochemometrics (PCM): Recent methodological developments, applications to target families, and future prospects
I Cortés-Ciriano, QU Ain, V Subramanian, EB Lenselink, O Méndez-Lucio, AP Ijzerman, G Wohlfahrt, P Prusis, TE Malliavin, GJP Van Westen, A Bender
– MedChemComm
(2015)
6,
24
(doi: 10.1039/c4md00216d)
Extending in silico mechanism-of-action analysis by annotating targets with pathways: application to cellular cytotoxicity readouts
S Liggi, G Drakakis, A Koutsoukas, I Cortes-Ciriano, P Martínez-Alonso, TE Malliavin, A Velazquez-Campoy, SC Brewerton, MJ Bodkin, DA Evans, RC Glen, JA Carrodeguas, A Bender
– Future Med Chem
(2014)
6,
2029
(doi: 10.4155/FMC.14.137)
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