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AI in drug development: a multidisciplinary perspective.
Gallego V, Naveiro R, Roca C, Ríos Insua D, Campillo NE. Gallego V, et al. Among authors: roca c. Mol Divers. 2021 Aug;25(3):1461-1479. doi: 10.1007/s11030-021-10266-8. Epub 2021 Jul 12. Mol Divers. 2021. PMID: 34251580 Free PMC article.
Subtly Modulating Glycogen Synthase Kinase 3 β: Allosteric Inhibitor Development and Their Potential for the Treatment of Chronic Diseases.
Palomo V, Perez DI, Roca C, Anderson C, Rodríguez-Muela N, Perez C, Morales-Garcia JA, Reyes JA, Campillo NE, Perez-Castillo AM, Rubin LL, Timchenko L, Gil C, Martinez A. Palomo V, et al. Among authors: roca c. J Med Chem. 2017 Jun 22;60(12):4983-5001. doi: 10.1021/acs.jmedchem.7b00395. Epub 2017 Jun 6. J Med Chem. 2017. PMID: 28548834
From dual binding site acetylcholinesterase inhibitors to allosteric modulators: A new avenue for disease-modifying drugs in Alzheimer's disease.
Chierrito TPC, Pedersoli-Mantoani S, Roca C, Requena C, Sebastian-Perez V, Castillo WO, Moreira NCS, Pérez C, Sakamoto-Hojo ET, Takahashi CS, Jiménez-Barbero J, Cañada FJ, Campillo NE, Martinez A, Carvalho I. Chierrito TPC, et al. Among authors: roca c. Eur J Med Chem. 2017 Oct 20;139:773-791. doi: 10.1016/j.ejmech.2017.08.051. Epub 2017 Aug 26. Eur J Med Chem. 2017. PMID: 28863358
Chameleon-like behavior of indolylpiperidines in complex with cholinesterases targets: Potent butyrylcholinesterase inhibitors.
Chierrito TPC, Pedersoli-Mantoani S, Roca C, Sebastian-Pérez V, Martínez-Gonzalez L, Pérez DI, Perez C, Canales A, Cañada FJ, Campillo NE, Carvalho I, Martinez A. Chierrito TPC, et al. Among authors: roca c. Eur J Med Chem. 2018 Feb 10;145:431-444. doi: 10.1016/j.ejmech.2018.01.007. Epub 2018 Jan 5. Eur J Med Chem. 2018. PMID: 29335209
Multitask Deep Neural Networks for Ames Mutagenicity Prediction.
Martínez MJ, Sabando MV, Soto AJ, Roca C, Requena-Triguero C, Campillo NE, Páez JA, Ponzoni I. Martínez MJ, et al. Among authors: roca c. J Chem Inf Model. 2022 Dec 26;62(24):6342-6351. doi: 10.1021/acs.jcim.2c00532. Epub 2022 Sep 6. J Chem Inf Model. 2022. PMID: 36066065
241 results