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Contact:

Corso Calatafimi, 414
90100 PALERMO

Facilities:

Collaboration:

  • University of Vienna (Pharmaceutical Chemistry Dep.), Austria
  • Universitè de Paris Cité, France
  • Università di Napoli Federico II, Italy
  • Univeristà degli Studi di Verona, Italy
  • Consiglio Nazionale delle Ricerche IFT-CNR, Palermo, Italy
  • Univeristà degli Studi di Palermo, Italy

Description

The Molecular Informatics group, belonging to the Drug Discovery area, is engaged in the design of novel chemical and biological therapeutic agents through the application of cutting-edge computer-aided technologies. In recent years, the group has combined the use of classical computer-aided molecular design techniques with the development of machine learning algorithms useful in predicting the biological and chemical-physical properties of the designed molecules.

Powerful computing tools and cutting-edge infrastructures also make it possible to elucidate crucial molecular interactions behind several diseases. The technologies exploited by the group represents a time- and cost-saving strategy within the entire drug discovery workflow.

Team

Publications

Journal Paper
Dynamic‐Shared Pharmacophore Approach As Tool To Design New Allosteric PRC2 Inhibitors, Targeting EED Binding Pocket
Jessica Lombino †, Maria Rita Gulotta, PhD , Giada de Simone , , Maria De Rosa, PhD , Daniela Carbone , Barbara Parrino , Stella Cascioferro , Patrizia Diana , Alessandro Padova , Ugo Perricone, Ph.D.
Molecular Informatics, 40(2):2000148, 2021
https://doi.org/10.1002/minf.202000148
Journal Paper
3-(6-Phenylimidazo [2,1-B][1,3,4]Thiadiazol-2-Yl)-1H-Indole Derivatives As New Anticancer Agents In The Treatment Of Pancreatic Ductal Adenocarcinoma
Stella Cascioferro †, Giovanna Li Petri , Barbara Parrino , Btissame El Hassouni , Daniela Carbone , Vincenzo Arizza , Ugo Perricone, Ph.D. , Alessandro Padova , Nicola Funel , Godefridus J. Peters , Girolamo Cirrincione , Elisa Giovannetti *, Patrizia Diana *
Molecules, 25: 329, 2020
https://doi.org/10.3390/molecules25020329
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