Zobrazeno 1 - 10
of 47
pro vyhledávání: '"Raquel Rodríguez-Pérez"'
Publikováno v:
Nature Communications, Vol 15, Iss 1, Pp 1-15 (2024)
Abstract Machine learning (ML) systems can model quantitative structure-property relationships (QSPR) using existing experimental data and make property predictions for new molecules. With the advent of modalities such as targeted protein degraders (
Externí odkaz:
https://doaj.org/article/fade6be066c74a5c8d291ff329276d5d
Autor:
Francis J. Prael, III, Jiayi Cox, Noé Sturm, Peter Kutchukian, William C. Forrester, Gregory Michaud, Jutta Blank, Lingling Shen, Raquel Rodríguez-Pérez
Publikováno v:
Artificial Intelligence in the Life Sciences, Vol 6, Iss , Pp 100100- (2024)
Targeted protein degradation (TPD) is a rapidly developing drug discovery technique with unique efficacy and target scope stemming from its degradation-based activity. Molecular glue degraders are a promising arm of TPD, as evidenced by the FDA-appro
Externí odkaz:
https://doaj.org/article/55a983e8b68c47b29a24a8f5a592f2c3
Publikováno v:
Journal of Cheminformatics, Vol 15, Iss 1, Pp 1-13 (2023)
Abstract Explainable machine learning is increasingly used in drug discovery to help rationalize compound property predictions. Feature attribution techniques are popular choices to identify which molecular substructures are responsible for a predict
Externí odkaz:
https://doaj.org/article/6ff1473c0c004603b65228cf221c3161
Autor:
Jürgen Bajorath, Steve Gardner, Francesca Grisoni, Carolina Horta Andrade, Johannes Kirchmair, Melissa Landon, José L. Medina-Franco, Filip Miljković, Floriane Montantari, Raquel Rodríguez-Pérez
Publikováno v:
Artificial Intelligence in the Life Sciences, Vol 4, Iss , Pp 100088- (2023)
Externí odkaz:
https://doaj.org/article/1f45f11c49974156a8e5aacbd3647dc9
Autor:
Andrea Volkamer, Sereina Riniker, Eva Nittinger, Jessica Lanini, Francesca Grisoni, Emma Evertsson, Raquel Rodríguez-Pérez, Nadine Schneider
Publikováno v:
Artificial Intelligence in the Life Sciences, Vol 3, Iss , Pp 100056- (2023)
Academic and pharmaceutical industry research are both key for progresses in the field of molecular machine learning. Despite common open research questions and long-term goals, the nature and scope of investigations typically differ between academia
Externí odkaz:
https://doaj.org/article/3dbd74aebfed4c2c90bcf7e32a3f8e64
Autor:
Jürgen Bajorath, Ana L. Chávez-Hernández, Miquel Duran-Frigola, Eli Fernández-de Gortari, Johann Gasteiger, Edgar López-López, Gerald M. Maggiora, José L. Medina-Franco, Oscar Méndez-Lucio, Jordi Mestres, Ramón Alain Miranda-Quintana, Tudor I. Oprea, Fabien Plisson, Fernando D. Prieto-Martínez, Raquel Rodríguez-Pérez, Paola Rondón-Villarreal, Fernanda I. Saldívar-Gonzalez, Norberto Sánchez-Cruz, Marilia Valli
Publikováno v:
Journal of Cheminformatics, Vol 14, Iss 1, Pp 1-12 (2022)
Abstract We report the main conclusions of the first Chemoinformatics and Artificial Intelligence Colloquium, Mexico City, June 15–17, 2022. Fifteen lectures were presented during a virtual public event with speakers from industry, academia, and no
Externí odkaz:
https://doaj.org/article/c7438a3c488344729743a6904d1bb89f
Publikováno v:
ACS Omega, Vol 6, Iss 49, Pp 33293-33299 (2021)
Externí odkaz:
https://doaj.org/article/a2e95f3b014043fd83201c802a38879b
Autor:
Andrea Mastropietro, Giuseppe Pasculli, Christian Feldmann, Raquel Rodríguez-Pérez, Jürgen Bajorath
Publikováno v:
iScience, Vol 25, Iss 10, Pp 105043- (2022)
Summary: Graph neural networks (GNNs) recursively propagate signals along the edges of an input graph, integrate node feature information with graph structure, and learn object representations. Like other deep neural network models, GNNs have notorio
Externí odkaz:
https://doaj.org/article/3098c83c567e4e45ad5d40ebc36faebd
Publikováno v:
Scientific Reports, Vol 11, Iss 1, Pp 1-9 (2021)
Abstract Machine learning is widely applied in drug discovery research to predict molecular properties and aid in the identification of active compounds. Herein, we introduce a new approach that uses model-internal information from compound activity
Externí odkaz:
https://doaj.org/article/bc252408c3dc491e81bac622c5fb9155
Autor:
Salvatore Galati, Dimitar Yonchev, Raquel Rodríguez-Pérez, Martin Vogt, Tiziano Tuccinardi, Jürgen Bajorath
Publikováno v:
ACS Omega, Vol 6, Iss 5, Pp 4080-4089 (2021)
Externí odkaz:
https://doaj.org/article/6a4f4776a0bb44ceabc7bf0c45468e63