Investigating the Selectivity of Allosteric Inhibitors for Mutant T790M EGFR over Wild Type Using Molecular Dynamics and Binding Free Energy Calculations by Annachiara Tinivella, Giulio Rastelli

Get full text

Trends and Applications in Computationally Driven Drug Repurposing by Luca Pinzi, Giulio Rastelli

Get full text

Chemoinformatics Analyses of Tau Ligands Reveal Key Molecular Requirements for the Identification of Potential Drug Candidates against Tauopathies by Luca Pinzi, Annachiara Tinivella, Giulio Rastelli

Get full text

Development of machine learning classifiers to predict compound activity on prostate cancer cell lines by Davide Bonanni, Luca Pinzi, Giulio Rastelli

Get full text

Prediction of activity and selectivity profiles of human Carbonic Anhydrase inhibitors using machine learning classification models by Annachiara Tinivella, Luca Pinzi, Giulio Rastelli

Get full text

Identification of Promising Drug Candidates against Prostate Cancer through Computationally-Driven Drug Repurposing by Leonardo Bernal, Luca Pinzi, Giulio Rastelli

Get full text

Molecular Dynamics Simulations and Classical Multidimensional Scaling Unveil New Metastable States in the Conformational Landscape of CDK2. by Pasquale Pisani, Fabiana Caporuscio, Luca Carlino, Giulio Rastelli

Get full text

Early Diagnosis of Neurodegenerative Diseases: What Has Been Undertaken to Promote the Transition from PET to Fluorescence Tracers by Nicolò Bisi, Luca Pinzi, Giulio Rastelli, Nicolò Tonali

Get full text

Drug Repurposing and Polypharmacology to Fight SARS-CoV-2 Through Inhibition of the Main Protease by Luca Pinzi, Annachiara Tinivella, Annachiara Tinivella, Fabiana Caporuscio, Giulio Rastelli

Get full text

In Silico Repositioning of Cannabigerol as a Novel Inhibitor of the Enoyl Acyl Carrier Protein (ACP) Reductase (InhA) by Luca Pinzi, Christian Lherbet, Michel Baltas, Federica Pellati, Giulio Rastelli

Get full text

Identification of potential biological targets of oxindole scaffolds via in silico repositioning strategies [version 2; peer review: 2 approved] by Luca Pinzi, Guido Gambacorta, Annachiara Tinivella, Giulio Rastelli, Ian Baxendale

Get full text

Insights into the Structural Conformations of the Tau Protein in Different Aggregation Status by Luca Pinzi, Nicolò Bisi, Claudia Sorbi, Silvia Franchini, Nicolò Tonali, Giulio Rastelli

Get full text

Structure-activity exploration of a small-molecule allosteric inhibitor of T790M/L858R double mutant EGFR by Francesca Foschi, Annachiara Tinivella, Valentina Crippa, Luca Pinzi, Luca Mologni, Daniele Passarella, Giulio Rastelli

Get full text

On the Integration of In Silico Drug Design Methods for Drug Repurposing by Eric March-Vila, Luca Pinzi, Noé Sturm, Annachiara Tinivella, Ola Engkvist, Hongming Chen, Giulio Rastelli

Get full text

Antifungal Activity and DNA Topoisomerase Inhibition of Hydrolysable Tannins from <i>Punica granatum</i> L. by Virginia Brighenti, Ramona Iseppi, Luca Pinzi, Annamaria Mincuzzi, Antonio Ippolito, Patrizia Messi, Simona Marianna Sanzani, Giulio Rastelli, Federica Pellati

Get full text

Inhibitors of histone deacetylase 6 based on a novel 3-hydroxy-isoxazole zinc binding group by Pasquale Linciano, Luca Pinzi, Silvia Belluti, Ugo Chianese, Rosaria Benedetti, Davide Moi, Lucia Altucci, Silvia Franchini, Carol Imbriano, Claudia Sorbi, Giulio Rastelli

Get full text

Quantitative live cell imaging of a tauopathy model enables the identification of a polypharmacological drug candidate that restores physiological microtubule interaction by Luca Pinzi, Christian Conze, Nicolo Bisi, Gabriele Dalla Torre, Ahmed Soliman, Nanci Monteiro-Abreu, Nataliya I. Trushina, Andrea Krusenbaum, Maryam Khodaei Dolouei, Andrea Hellwig, Michael S. Christodoulou, Daniele Passarella, Lidia Bakota, Giulio Rastelli, Roland Brandt

Get full text

Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes–6 by Jean Jacques Vanden Eynde, Arduino A. Mangoni, Jarkko Rautio, Jérôme Leprince, Yasu-Taka Azuma, Alfonso T. García-Sosa, Christopher Hulme, Josef Jampilek, Rafik Karaman, Wei Li, Paula A. C. Gomes, Dimitra Hadjipavlou-Litina, Raffaele Capasso, Athina Geronikaki, Laura Cerchia, Jean-Marc Sabatier, Rino Ragno, Tiziano Tuccinardi, Andrea Trabocchi, Jean-Yves Winum, F. Javier Luque, Katalin Prokai-Tatrai, Mariana Spetea, Michael Gütschow, Ivan Kosalec, Catherine Guillou, M. Helena Vasconcelos, George Kokotos, Giulio Rastelli, Maria Emília de Sousa, Clementina Manera, Sandra Gemma, Stefano Mangani, Carlo Siciliano, Stefania Galdiero, Hong Liu, Peter J. H. Scott, Cristóbal de los Ríos, Luigi A. Agrofoglio, Simona Collina, Rita C. Guedes, Diego Muñoz-Torrero

Get full text

Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes–7 by Michael Gütschow, Jean Jacques Vanden Eynde, Josef Jampilek, CongBao Kang, Arduino A. Mangoni, Paola Fossa, Rafik Karaman, Andrea Trabocchi, Peter J. H. Scott, Jóhannes Reynisson, Simona Rapposelli, Stefania Galdiero, Jean-Yves Winum, Chiara Brullo, Katalin Prokai-Tatrai, Arun K. Sharma, Matthieu Schapira, Yasu-Taka Azuma, Laura Cerchia, Mariana Spetea, Giangiacomo Torri, Simona Collina, Athina Geronikaki, Alfonso T. García-Sosa, M. Helena Vasconcelos, Maria Emília Sousa, Ivan Kosalec, Tiziano Tuccinardi, Iola F. Duarte, Jorge A. R. Salvador, Massimo Bertinaria, Maurizio Pellecchia, Jussara Amato, Giulio Rastelli, Paula A. C. Gomes, Rita C. Guedes, Jean-Marc Sabatier, Ana Estévez-Braun, Bruno Pagano, Stefano Mangani, Rino Ragno, George Kokotos, Margherita Brindisi, Florenci V. González, Fernanda Borges, Mariarosaria Miloso, Jarkko Rautio, Diego Muñoz-Torrero

Get full text