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
Published 2018-12-01

Molecular Docking: Shifting Paradigms in Drug Discovery

by Luca Pinzi, Giulio Rastelli
Published 2019-09-01

Refinement and Rescoring of Virtual Screening Results

by Giulio Rastelli, Luca Pinzi
Published 2019-07-01

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
Published 2021-08-01

Prediction of activity and selectivity profiles of human Carbonic Anhydrase inhibitors using machine learning classification models

by Annachiara Tinivella, Luca Pinzi, Giulio Rastelli
Published 2021-03-01

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
Published 2016-01-01

Repositioning Natural Products in Drug Discovery

by Giulio Rastelli, Federica Pellati, Luca Pinzi, Maria Cristina Gamberini
Published 2020-03-01

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
Published 2021-02-01

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
Published 2019-07-01

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
Published 2017-05-01

Antifungal Activity and DNA Topoisomerase Inhibition of Hydrolisable 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
Published 2021-04-01

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
Published 2021-01-01

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
Published 2019-12-01

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
Published 2020-06-01