Intramolecular hydrogen bonding: An opportunity for improved design in medicinal chemistry von Caron, Giulia, Kihlberg, Jan, Ermondi, Giuseppe

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PROTACs and Building Blocks: The 2D Chemical Space in Very Early Drug Discovery von Ermondi, Giuseppe, Garcia-Jimenez, Diego, Caron, Giulia

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In Silico Tools to Extract the Drug Design Information Content of Degradation Data: The Case of PROTACs Targeting the Androgen Receptor von Apprato, Giulia, D'Agostini, Giulia, Rossetti, Paolo, Ermondi, Giuseppe, Caron, Giulia

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Impact of Dynamically Exposed Polarity on Permeability and Solubility of Chameleonic Drugs Beyond the Rule of 5 von Rossi Sebastiano, Matteo, Doak, Bradley C, Backlund, Maria, Poongavanam, Vasanthanathan, Over, Björn, Ermondi, Giuseppe, Caron, Giulia, Matsson, Pär, Kihlberg, Jan

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AI-based protein structure databases have the potential to accelerate rare diseases research: AlphaFoldDB and the case of IAHSP/Alsin von Rossi Sebastiano, Matteo, Ermondi, Giuseppe, Hadano, Shinji, Caron, Giulia

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Steering New Drug Discovery Campaigns: Permeability, Solubility, and Physicochemical Properties in the bRo5 Chemical Space von Caron, Giulia, Kihlberg, Jan, Goetz, Gilles, Ratkova, Ekaterina, Poongavanam, Vasanthanathan, Ermondi, Giuseppe

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Rational Control of Molecular Properties Is Mandatory to Exploit the Potential of PROTACs as Oral Drugs von Ermondi, Giuseppe, Garcia Jimenez, Diego, Rossi Sebastiano, Matteo, Caron, Giulia

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Predicting the Permeability of Macrocycles from Conformational Sampling – Limitations of Molecular Flexibility von Poongavanam, Vasanthanathan, Atilaw, Yoseph, Ye, Sofie, Wieske, Lianne H.E., Erdelyi, Mate, Ermondi, Giuseppe, Caron, Giulia, Kihlberg, Jan

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Permeability prediction in the beyond-Rule-of 5 chemical space: Focus on cyclic hexapeptides von Digiesi, Vito, de la Oliva Roque, Víctor, Vallaro, Maura, Caron, Giulia, Ermondi, Giuseppe

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Conformational Sampling Deciphers the Chameleonic Properties of a VHL-Based Degrader von Ermondi, Giuseppe, Jimenez, Diego Garcia, Rossi Sebastiano, Matteo, Kihlberg, Jan, Caron, Giulia

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Personalized Treatment for Infantile Ascending Hereditary Spastic Paralysis Based on In Silico Strategies von Rossi Sebastiano, Matteo, Ermondi, Giuseppe, Sato, Kai, Otomo, Asako, Hadano, Shinji, Caron, Giulia

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Conformational Sampling of Macrocyclic Drugs in Different Environments: Can We Find the Relevant Conformations? von Poongavanam, Vasanthanathan, Danelius, Emma, Peintner, Stefan, Alcaraz, Lilian, Caron, Giulia, Cummings, Maxwell D, Wlodek, Stanislaw, Erdelyi, Mate, Hawkins, Paul C. D, Ermondi, Giuseppe, Kihlberg, Jan

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IκBα targeting promotes oxidative stress-dependent cell death von Carrà, Giovanna, Ermondi, Giuseppe, Riganti, Chiara, Righi, Luisella, Caron, Giulia, Menga, Alessio, Capelletto, Enrica, Maffeo, Beatrice, Lingua, Marcello Francesco, Fusella, Federica, Volante, Marco, Taulli, Riccardo, Guerrasio, Angelo, Novello, Silvia, Brancaccio, Mara, Piazza, Rocco, Morotti, Alessandro

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Acid-base and lipophilic properties of peptide nucleic acid derivatives von Thakare, Pramod, Vasile, Francesca, Vallaro, Maura, Visentin, Sonja, Caron, Giulia, Licandro, Emanuela, Cauteruccio, Silvia

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Modeling ErbB2-p130Cas interaction to design new potential anticancer agents von Costamagna, Andrea, Rossi Sebastiano, Matteo, Natalini, Dora, Simoni, Matilde, Valabrega, Giorgio, Defilippi, Paola, Visentin, Sonja, Ermondi, Giuseppe, Turco, Emilia, Caron, Giulia, Cabodi, Sara

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Updating molecular properties during early drug discovery von Caron, Giulia, Ermondi, Giuseppe

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Molecular descriptors for polarity: the need for going beyond polar surface area von Caron, Giulia, Ermondi, Giuseppe

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Degraders early developability assessment: face-to-face with molecular properties von Ermondi, Giuseppe, Vallaro, Maura, Caron, Giulia

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Flexibility in early drug discovery: focus on the beyond-Rule-of-5 chemical space von Caron, Giulia, Digiesi, Vito, Solaro, Sara, Ermondi, Giuseppe

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The Quest for Oral PROTAC drugs: Evaluating the Weaknesses of the Screening Pipeline von Apprato, Giulia, Ermondi, Giuseppe, Caron, Giulia

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