Calculation of exact Shapley values for support vector machines with Tanimoto kernel enables model interpretation

Differentiating Inhibitors of Closely Related Protein Kinases with Single- or Multi-Target Activity via Explainable Machine Learning and Feature Analysis

(2022) Christian Feldmann et al.   Biomolecules

Explainable Machine Learning for Property Predictions in Compound Optimization

(2021) Raquel Rodríguez-Pérez et al.   JOURNAL OF MEDICINAL CHEMISTRY

Explainable machine learning predictions of dual-target compounds reveal characteristic structural features

(2021) Christian Feldmann et al.   Scientific Reports

Applications of machine learning in drug discovery and development

(2019) Jessica Vamathevan et al.   NATURE REVIEWS DRUG DISCOVERY

Machine learning in chemoinformatics and drug discovery

(2018) Yu-Chen Lo et al.   DRUG DISCOVERY TODAY

The rise of deep learning in drug discovery

(2018) Hongming Chen et al.   DRUG DISCOVERY TODAY

Artificial intelligence in drug discovery

(2018) Matthew A Sellwood et al.   Future Medicinal Chemistry

Can we open the black box of AI?

(2016) Davide Castelvecchi   NATURE

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

An Aggregation Advisor for Ligand Discovery

(2015) John J. Irwin et al.   JOURNAL OF MEDICINAL CHEMISTRY

Deep learning

(2015) Yann LeCun et al.   NATURE

The Calculation of Molecular Structural Similarity: Principles and Practice

(2014) Peter Willett   Molecular Informatics

Support vector machines for drug discovery

(2013) Kathrin Heikamp et al.   Expert Opinion on Drug Discovery

Explaining prediction models and individual predictions with feature contributions

(2013) Erik Štrumbelj et al.   KNOWLEDGE AND INFORMATION SYSTEMS

The ChEMBL bioactivity database: an update

(2013) A. Patrícia Bento et al.   NUCLEIC ACIDS RESEARCH

Machine Learning Methods for Property Prediction in Chemoinformatics: Quo Vadis?

(2012) Alexandre Varnek et al.   Journal of Chemical Information and Modeling

Rules for Identifying Potentially Reactive or Promiscuous Compounds

(2012) Robert F. Bruns et al.   JOURNAL OF MEDICINAL CHEMISTRY

Extended-Connectivity Fingerprints

(2010) David Rogers et al.   Journal of Chemical Information and Modeling

New Substructure Filters for Removal of Pan Assay Interference Compounds (PAINS) from Screening Libraries and for Their Exclusion in Bioassays

(2010) Jonathan B. Baell et al.   JOURNAL OF MEDICINAL CHEMISTRY