Interpretation of machine learning models using shapley values: application to compound potency and multi-target activity predictions
出版年份 2020 全文链接
标题
Interpretation of machine learning models using shapley values: application to compound potency and multi-target activity predictions
作者
关键词
-
出版物
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
Volume -, Issue -, Pages -
出版商
Springer Science and Business Media LLC
发表日期
2020-05-02
DOI
10.1007/s10822-020-00314-0
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。- Interpretation of Compound Activity Predictions from Complex Machine Learning Models Using Local Approximations and Shapley Values
- (2019) Raquel Rodríguez-Pérez et al. JOURNAL OF MEDICINAL CHEMISTRY
- Machine learning in chemoinformatics and drug discovery
- (2018) Yu-Chen Lo et al. DRUG DISCOVERY TODAY
- Interpretation of Quantitative Structure–Activity Relationship Models: Past, Present, and Future
- (2017) Pavel Polishchuk Journal of Chemical Information and Modeling
- Assessing Scaffold Diversity of Kinase Inhibitors Using Alternative Scaffold Concepts and Estimating the Scaffold Hopping Potential for Different Kinases
- (2017) et al. MOLECULES
- Computational Method for the Systematic Identification of Analog Series and Key Compounds Representing Series and Their Biological Activity Profiles
- (2016) Dagmar Stumpfe et al. JOURNAL OF MEDICINAL CHEMISTRY
- Machine-learning approaches in drug discovery: methods and applications
- (2015) Antonio Lavecchia DRUG DISCOVERY TODAY
- Visualization and Interpretation of Support Vector Machine Activity Predictions
- (2015) Jenny Balfer et al. Journal of Chemical Information and Modeling
- ZINC 15 – Ligand Discovery for Everyone
- (2015) Teague Sterling et al. Journal of Chemical Information and Modeling
- Introduction of a Methodology for Visualization and Graphical Interpretation of Bayesian Classification Models
- (2014) Jenny Balfer et al. Journal of Chemical Information and Modeling
- QSAR Modeling: Where Have You Been? Where Are You Going To?
- (2013) Artem Cherkasov et al. JOURNAL OF MEDICINAL CHEMISTRY
- Machine Learning Methods for Property Prediction in Chemoinformatics: Quo Vadis?
- (2012) Alexandre Varnek et al. Journal of Chemical Information and Modeling
- Trade-off between accuracy and interpretability for predictivein silicomodeling
- (2011) Ulf Johansson et al. Future Medicinal Chemistry
- Visual Interpretation of Kernel-Based Prediction Models
- (2011) Katja Hansen et al. Molecular Informatics
- ChEMBL: a large-scale bioactivity database for drug discovery
- (2011) A. Gaulton et al. NUCLEIC ACIDS RESEARCH
- Extended-Connectivity Fingerprints
- (2010) David Rogers et al. Journal of Chemical Information and Modeling
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExploreBecome a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get Started