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
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
Prediction of PARP Inhibition with Proteochemometric Modelling and Conformal Prediction
I Cortés-Ciriano, A Bender, T Malliavin
Molecular Informatics
(2015)
34
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
J Cheminform
(2015)
7
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
Prediction of PARP Inhibition with Proteochemometric Modelling and Conformal Prediction
I Cortés-Ciriano, A Bender, T Malliavin
Mol Inform
(2015)
34
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
Prediction of the potency of mammalian cyclooxygenase inhibitors with ensemble proteochemometric modeling.
I Cortes-Ciriano, DS Murrell, GJ van Westen, A Bender, TE Malliavin
J Cheminform
(2015)
7
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
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 Medicinal Chemistry
(2014)
6