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Journal of Chemical Information and Modeling|October 11, 2022
De Novo Drug Design Using Reinforcement Learning with Graph-Based Deep Generative ModelsSara Romeo Atance, Juan Viguera Diez, Ola Engkvist, et al.Drug Discovery Today|November 30, 2020
Uncertainty quantification in drug designLewis H Mervin, Simon Johansson, Elizaveta Semenova, et al.Bioorganic & Medicinal Chemistry|July 19, 2021
De novo design with deep generative models based on 3D similarity scoringKostas Papadopoulos, Kathryn A Giblin, Jon Paul Janet, et al.Molecular Informatics|February 5, 2022
Prediction of the Chemical Context for Buchwald-Hartwig Coupling ReactionsSamuel Genheden, Agnes Mårdh, Gustav Lahti, et al.Frontiers in Pharmacology|June 27, 2018
Extending in Silico Protein Target Prediction Models to Include Functional EffectsLewis H Mervin, Avid M Afzal, Lars Brive, et al.Journal of Cheminformatics|April 29, 2025
E-GuARD: expert-guided augmentation for the robust detection of compounds interfering with biological assaysVincenzo Palmacci, Yasmine Nahal, Matthias Welsch, et al.Journal of Cheminformatics|March 27, 2025
Publishing neural networks in drug discovery might compromise training data privacyFabian P Krüger, Johan Östman, Lewis Mervin, et al.Journal of Chemical Information and Modeling|April 21, 2020
Multisolvent Models for Solvation Free Energy Predictions Using 3D-RISM Hydration Thermodynamic DescriptorsVigneshwari Subramanian, Ekaterina Ratkova, David Palmer, et al.Journal of Cheminformatics|August 14, 2024
Metis: a python-based user interface to collect expert feedback for generative chemistry modelsJanosch Menke, Yasmine Nahal, Esben Jannik Bjerrum, et al.Journal of Cheminformatics|December 9, 2020
AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planningSamuel Genheden, Amol Thakkar, Veronika Chadimová, et al.Pageof 27