title: A computational workflow for the design of irreversible inhibitors of protein kinases.
authors.affiliation: Dipartimento di Scienze Farmaceutiche, Università di Modena e Reggio Emilia, Via Campi 183, 41100, Modena, Italy.
authors.forename: Alberto
authors.initials: A
authors.lastname: Del Rio
authors.forename: Miriam
authors.initials: M
authors.lastname: Sgobba
authors.forename: Marco Daniele
authors.initials: MD
authors.lastname: Parenti
authors.forename: Gianluca
authors.initials: G
authors.lastname: Degliesposti
authors.forename: Rosetta
authors.initials: R
authors.lastname: Forestiero
authors.forename: Claudia
authors.initials: C
authors.lastname: Percivalle
authors.forename: Pier Franco
authors.initials: PF
authors.lastname: Conte
authors.forename: Mauro
authors.initials: M
authors.lastname: Freccero
authors.forename: Giulio
authors.initials: G
authors.lastname: Rastelli
mesh_terms: D000595:Amino Acid Sequence; D000970:Antineoplastic Agents / Q000737:chemistry* / Q000494:pharmacology; D001665:Binding Sites; D003545:Cysteine / Q000737:chemistry; D015195:Drug Design; D006801:Humans; D019950:Mitogen-Activated Protein Kinase 1 / Q000037:antagonists & inhibitors* / Q000737:chemistry; D056004:Molecular Dynamics Simulation; D008969:Molecular Sequence Data; D011485:Protein Binding; D011487:Protein Conformation; D047428:Protein Kinase Inhibitors / Q000737:chemistry* / Q000494:pharmacology; D013329:Structure-Activity Relationship
chemical_list: D000970:Antineoplastic Agents; D047428:Protein Kinase Inhibitors; D019950:Mitogen-Activated Protein Kinase 1; D003545:Cysteine