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Current Topics in Medicinal Chemistry|July 29, 2026
Bioisosteric Replacement of Carboxylic Acids in PPAR Agonists: A Mini ReviewAdriana Coricello, Alessio De Simone, Giovanni BottegoniEuropean Journal of Medicinal Chemistry|January 16, 2020
Multi-target dopamine D3 receptor modulators: Actionable knowledge for drug design from molecular dynamics and machine learningMariarosaria Ferraro, Sergio Decherchi, Alessio De Simone, et al.Chemical Communications (Cambridge, England)|April 3, 2014
Applying a multitarget rational drug design strategy: the first set of modulators with potent and balanced activity toward dopamine D3 receptor and fatty acid amide hydrolaseAlessio De Simone, Gian Filippo Ruda, Clara Albani, et al.Chemmedchem|April 9, 2020
Multitarget Compounds for Bipolar Disorder: From Rational Design to Preliminary Pharmacokinetic EvaluationRita Maria Concetta Di Martino, Giovanni Bottegoni, Francesca Seghetti, et al.Journal of Medicinal Chemistry|February 10, 2017
Design, Synthesis, Structure-Activity Relationship Studies, and Three-Dimensional Quantitative Structure-Activity Relationship (3D-QSAR) Modeling of a Series of O-Biphenyl Carbamates as Dual Modulators of Dopamine D3 Receptor and Fatty Acid Amide HydrolaseAlessio De Simone, Debora Russo, Gian Filippo Ruda, et al.European Journal of Medicinal Chemistry|September 28, 2011
N-Hydroxyindole-based inhibitors of lactate dehydrogenase against cancer cell proliferationCarlotta Granchi, Sarabindu Roy, Alessio De Simone, et al.Chemical Science|June 4, 2021
Dynamic design: manipulation of millisecond timescale motions on the energy landscape of cyclophilin AJordi Juárez-Jiménez, Arun A Gupta, Gogulan Karunanithy, et al.Chemical Science|February 13, 2019
A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitorsAlessio De Simone, Charis Georgiou, Harris Ioannidis, et al.Pageof 1