Výsledky vyhledávání - "Schneider, Gisbert"

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Structure-based drug design with geometric deep learning

Autor: Isert, Clemens, Atz, Kenneth, Schneider, Gisbert

Structure-based drug design uses three-dimensional geometric information of macromolecules, such as proteins or nucleic acids, to identify suitable ligands. Geometric deep learning, an emerging concept of neural-network-based machine learning, has be

Externí odkaz: http://arxiv.org/abs/2210.11250

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Elektronická kniha

Adaptive systems in drug design / Gisbert Schneider, Sung-Sau So. [electronic resource]

Autor: Schneider, Gisbert, 1965-, author

Externí odkaz: Kolekce e-knih KNAV Registrovani uzivatele: plny text online 5 minut, dalsi pristup na vyzadani. Registered users: full text online 5 minutes, further access on request.

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Geometric Deep Learning on Molecular Representations

Autor: Atz, Kenneth, Grisoni, Francesca, Schneider, Gisbert

Geometric deep learning (GDL), which is based on neural network architectures that incorporate and process symmetry information, has emerged as a recent paradigm in artificial intelligence. GDL bears particular promise in molecular modeling applicati

Externí odkaz: http://arxiv.org/abs/2107.12375

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QMugs: Quantum Mechanical Properties of Drug-like Molecules

Autor: Isert, Clemens, Atz, Kenneth, Jiménez-Luna, José, Schneider, Gisbert

Machine learning approaches in drug discovery, as well as in other areas of the chemical sciences, benefit from curated datasets of physical molecular properties. However, there is a lack of sufficiently large data collections that include first-prin

Externí odkaz: http://arxiv.org/abs/2107.00367

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Drug discovery with explainable artificial intelligence

Autor: Jiménez-Luna, José, Grisoni, Francesca, Schneider, Gisbert

Deep learning bears promise for drug discovery, including advanced image analysis, prediction of molecular structure and function, and automated generation of innovative chemical entities with bespoke properties. Despite the growing number of success

Externí odkaz: http://arxiv.org/abs/2007.00523

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