Beyond the hype: deep neural networks outperform established methods using a ChEMBL bioactivity benchmark set
出版年份 2017 全文链接
标题
Beyond the hype: deep neural networks outperform established methods using a ChEMBL bioactivity benchmark set
作者
关键词
Deep neural networks, ChEMBL, QSAR, Proteochemometrics, Chemogenomics, Cheminformatics
出版物
Journal of Cheminformatics
Volume 9, Issue 1, Pages -
出版商
Springer Nature
发表日期
2017-08-14
DOI
10.1186/s13321-017-0232-0
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- Optimal classifier for imbalanced data using Matthews Correlation Coefficient metric
- (2017) Sabri Boughorbel et al. PLoS One
- Assessing the Growth of Bioactive Compounds and Scaffolds over Time: Implications for Lead Discovery and Scaffold Hopping
- (2016) Swarit Jasial et al. Journal of Chemical Information and Modeling
- Unprecedently Large-Scale Kinase Inhibitor Set Enabling the Accurate Prediction of Compound–Kinase Activities: A Way toward Selective Promiscuity by Design?
- (2016) Serge Christmann-Franck et al. Journal of Chemical Information and Modeling
- Mastering the game of Go with deep neural networks and tree search
- (2016) David Silver et al. NATURE
- Multitask learning improves prediction of cancer drug sensitivity
- (2016) Han Yuan et al. Scientific Reports
- Deep Learning for Drug-Induced Liver Injury
- (2015) Youjun Xu et al. Journal of Chemical Information and Modeling
- Deep Neural Nets as a Method for Quantitative Structure–Activity Relationships
- (2015) Junshui Ma et al. Journal of Chemical Information and Modeling
- Activity, assay and target data curation and quality in the ChEMBL database
- (2015) George Papadatos et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Deep learning
- (2015) Yann LeCun et al. NATURE
- Polypharmacology modelling using proteochemometrics (PCM): recent methodological developments, applications to target families, and future prospects
- (2015) Isidro Cortés-Ciriano et al. MedChemComm
- Accurate and efficient target prediction using a potency-sensitive influence-relevance voter
- (2015) Alessandro Lusci et al. Journal of Cheminformatics
- A multi-label approach to target prediction taking ligand promiscuity into account
- (2015) Avid M Afzal et al. Journal of Cheminformatics
- Target prediction utilising negative bioactivity data covering large chemical space
- (2015) Lewis H. Mervin et al. Journal of Cheminformatics
- Mycobacterial Dihydrofolate Reductase Inhibitors Identified Using Chemogenomic Methods and In Vitro Validation
- (2015) Grace Mugumbate et al. PLoS One
- Chemical, Target, and Bioactive Properties of Allosteric Modulation
- (2014) Gerard J. P. van Westen et al. PLoS Computational Biology
- Deep Architectures and Deep Learning in Chemoinformatics: The Prediction of Aqueous Solubility for Drug-Like Molecules
- (2013) Alessandro Lusci et al. Journal of Chemical Information and Modeling
- Time-Split Cross-Validation as a Method for Estimating the Goodness of Prospective Prediction.
- (2013) Robert P. Sheridan Journal of Chemical Information and Modeling
- The ChEMBL bioactivity database: an update
- (2013) A. Patrícia Bento et al. NUCLEIC ACIDS RESEARCH
- Benchmarking of protein descriptor sets in proteochemometric modeling (part 1): comparative study of 13 amino acid descriptor sets
- (2013) Gerard JP van Westen et al. Journal of Cheminformatics
- Benchmarking of protein descriptor sets in proteochemometric modeling (part 2): modeling performance of 13 amino acid descriptor sets
- (2013) Gerard JP van Westen et al. Journal of Cheminformatics
- Growth of Ligand–Target Interaction Data in ChEMBL Is Associated with Increasing and Activity Measurement-Dependent Compound Promiscuity
- (2012) Ye Hu et al. Journal of Chemical Information and Modeling
- The Experimental Uncertainty of Heterogeneous Public Ki Data
- (2012) Christian Kramer et al. JOURNAL OF MEDICINAL CHEMISTRY
- ChEMBL: a large-scale bioactivity database for drug discovery
- (2011) A. Gaulton et al. NUCLEIC ACIDS RESEARCH
- Proteochemometric modeling as a tool to design selective compounds and for extrapolating to novel targets
- (2010) Gerard J. P. van Westen et al. MedChemComm
- Influence Relevance Voting: An Accurate And Interpretable Virtual High Throughput Screening Method
- (2009) S. Joshua Swamidass et al. Journal of Chemical Information and Modeling
- Virtual screening of GPCRs: An in silico chemogenomics approach
- (2008) Laurent Jacob et al. BMC BIOINFORMATICS
Add your recorded webinar
Do you already have a recorded webinar? Grow your audience and get more views by easily listing your recording on Peeref.
Upload NowCreate your own webinar
Interested in hosting your own webinar? Check the schedule and propose your idea to the Peeref Content Team.
Create Now