Accès ouvert
2025
article
OpenAlex
Rohan Gorantla, Aryo Pradipta Gema, Ian Xi Yang, Álvaro Serrano‐Morrás et autres
Accurate in silico prediction of protein–ligand binding affinity is essential for efficient hit identification in large molecular libraries. Commonly used structure-based methods such as docking often fail to rank compounds effectively, and free energy-based approaches, while accurate, are too computationally intensive for …
gb, es, us
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Accès ouvert
2025
article
OpenAlex
Miriam Martínez‐Cartró, Álvaro Serrano‐Morrás, Andrea Bertran‐Mostazo, Roger Castaño‐Muñiz et autres
E3 ligases are key regulators of the ubiquitin-proteasome system (UPS) and have emerged as attractive drug target candidates for precise therapeutic intervention. Additionally, their ligands are extremely valuable as handles for Targeted Protein Degradation (TPD). However, only a limited number of E3 …
es, hu, us
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Accès ouvert
2025
article
OpenAlex
Álvaro Serrano‐Morrás, Andrea Bertran‐Mostazo, Marina Miñarro-Lleonar, Arnau Comajuncosa-Creus et autres
Drug discovery starts with the identification of a "hit" compound that, following a long and expensive optimization process, evolves into a drug candidate. Bigger screening collections increase the odds of finding more and better hits. For this reason, large pharmaceutical companies have …
es, ua, us, de
(code pays fourni par la source)
Accès ouvert
2025
preprint
OpenAlex
Patricia Blanco-Gabella, Varbina Ivanova, Álvaro Serrano‐Morrás, Julian E. Fuchs et autres
Protein-protein interaction (PPI) networks play a central role in many biological processes and thus the possibility of modulating them using small molecules offers several biomedical and biotechnological opportunities. Molecular glues (MGs) are small molecules that bind to a PPI interface and stabilize …
es, at
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Accès ouvert
2025
article
OpenAlex
Álvaro Serrano‐Morrás, Yvonne Westermaier, Maciej Majewski, Xavier Barril
Relative binding free energy (ΔΔ G bind ) predictions have become the main approach to evaluate the potency of a congeneric series of compounds. They are enabled by alchemical transformations coupled to free energy methods, tools that have become essential in drug …
es
(code pays fourni par la source)
Accès ouvert
2025
preprint
OpenAlex
Álvaro Serrano‐Morrás, Yvonne Westermaier, Maciej Majewski, Xavier Barril
Relative binding free energy (ΔΔGbind) predictions have become the main approach to evaluate the potency of a congeneric series of compounds. They are enabled by alchemical transformations coupled to free energy methods, tools that have become essential in drug design. Yet, they …
es
(code pays fourni par la source)
Accès ouvert
2025
article
OpenAlex
Laura Merino‐Cacho, Orhi Barroso‐Gomila, Mónica Pozo-Rodríguez, Veronica Muratore et autres
BACKGROUND: The specificity of the ubiquitination process is mediated by the E3 ligases. Discriminating genuine substrates of E3s from mere interacting proteins is one of the major challenges in the field. We previously developed BioE3, a biotin-based approach that uses BirA-E3 fusions …
es, it
(code pays fourni par la source)
Accès ouvert
2025
preprint
OpenAlex
Álvaro Serrano‐Morrás, Yvonne Westermaier, Maciej Majewski, Xavier Barril
Relative binding free energy (ΔΔGbind) predictions have become the main approach to evaluate the potency of a congeneric series of compounds. They are enabled by alchemical transformations coupled to free energy methods, tools that have become essential in drug design. Yet, they …
es
(code pays fourni par la source)
Accès ouvert
2025
preprint
OpenAlex
Laura Merino‐Cacho, Orhi Barroso‐Gomila, Mónica Pozo-Rodríguez, Veronica Muratore et autres
Abstract Background The specificity of the ubiquitination process is mediated by the E3 ligases. Discriminating genuine substrates of E3s from mere interacting proteins is one of the major challenges in the field. We previously developed BioE3, a biotin-based approach that uses BirA-E3 …
es, it
(code pays fourni par la source)
Accès ouvert
2025
preprint
OpenAlex
Álvaro Serrano‐Morrás, Andrea Bertran‐Mostazo, Marina Miñarro-Lleonar, Arnau Comajuncosa-Creus et autres
Drug discovery starts with the identification of a ‘hit’ compound that, following a long and expensive optimization process, evolves into a drug candidate. Bigger screening collections increase the odds of finding more and better hits. For this reason, large pharmaceutical companies have …
es, ps, ua, us, de
(code pays fourni par la source)