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Updated: Jun 20, 2026

Application of I TASSER, trRosetta, UCSF Chimera, HADDOCK server, and HEX loria for De Novo and In Silico Design of Proteins
Published on: July 8, 2025
Structure-based and in silico design of Hsp90 inhibitors
Miriam Sgobba1, Giulio Rastelli
1Dipartimento di Scienze Farmaceutiche, University of Modena and Reggio Emilia, Via Campi 183, 41100 Modena, Italy.
Abstract:
The molecular chaperone Hsp90 is responsible for activation and stabilization of several oncoproteins in cancer cells, and has emerged as an important target in cancer treatment because of this pivotal role. In recent years, interests have arisen around structure-based design of small molecules aimed at inhibiting the chaperone activity of Hsp90. In this review, we illustrate the recent advances in structure-based and in silico strategies aimed at discovering and optimizing Hsp90 inhibitors.
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