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Journal of Molecular Graphics & Modelling|May 17, 2011
In silico prediction of unbound brain-to-plasma concentration ratio using machine learning algorithmsHongming Chen, Susanne Winiwarter, Markus Fridén, et al.Journal of Medicinal Chemistry|October 15, 2010
Investigation of the relationship between topology and selectivity for druglike moleculesYidong Yang, Hongming Chen, Ingemar Nilsson, et al.Molecular Informatics|December 14, 2017
Application of Generative Autoencoder in De Novo Molecular DesignThomas Blaschke, Marcus Olivecrona, Ola Engkvist, et al.Drug Discovery Today|January 26, 2018
The rise of deep learning in drug discoveryHongming Chen, Ola Engkvist, Yinhai Wang, et al.Molecular Informatics|August 4, 2016
Mining Molecular Pharmacological Effects from Biomedical Text: a Case Study for Eliciting Anti-Obesity/Diabetes Effects of Chemical CompoundsElzbieta Dura, Sorel Muresan, Ola Engkvist, et al.Journal of Cheminformatics|August 10, 2019
Combining structural and bioactivity-based fingerprints improves prediction performance and scaffold hopping capabilityOliver Laufkötter, Noé Sturm, Jürgen Bajorath, et al.Molecular Informatics|July 29, 2016
BIGCHEM: Challenges and Opportunities for Big Data Analysis in ChemistryIgor V Tetko, Ola Engkvist, Uwe Koch, et al.Journal of Chemical Information and Modeling|June 20, 2017
Applying Mondrian Cross-Conformal Prediction To Estimate Prediction Confidence on Large Imbalanced Bioactivity Data SetsJiangming Sun, Lars Carlsson, Ernst Ahlberg, et al.Journal of Cheminformatics|March 15, 2019
Exploring the GDB-13 chemical space using deep generative modelsJosep Arús-Pous, Thomas Blaschke, Silas Ulander, et al.Frontiers in Pharmacology|June 8, 2017
On the Integration of In Silico Drug Design Methods for Drug RepurposingEric March-Vila, Luca Pinzi, Noé Sturm, et al.Pageof 27