Chemistry-intuitive explanation of graph neural networks for molecular property prediction with substructure masking

Model agnostic generation of counterfactual explanations for molecules

(2022) Geemi P. Wellawatte et al.   Chemical Science

Artificial intelligence uncovers carcinogenic human metabolites

(2022) Aayushi Mittal et al.   Nature Chemical Biology

Blood–brain barrier penetration prediction enhanced by uncertainty estimation

(2022) Xiaochu Tong et al.   Journal of Cheminformatics

Quantitative evaluation of explainable graph neural networks for molecular property prediction

(2022) Jiahua Rao et al.   Patterns

Mining Toxicity Information from Large Amounts of Toxicity Data

(2021) Zhenxing Wu et al.   JOURNAL OF MEDICINAL CHEMISTRY

Mechanism-Based Insights into Removing the Mutagenicity of Aromatic Amines by Small Structural Alterations

(2021) Igor Shamovsky et al.   JOURNAL OF MEDICINAL CHEMISTRY

Prediction of Blood-Brain Barrier Penetration (BBBP) Based on Molecular Descriptors of the Free-Form and In-Blood-Form Datasets

(2021) Hiroshi Sakiyama et al.   MOLECULES

Higher-Order Explanations of Graph Neural Networks via Relevant Walks

(2021) Thomas Schnake et al.   IEEE TRANSACTIONS ON PATTERN ANALYSIS AND MACHINE INTELLIGENCE

DeepHIT: a deep learning framework for prediction of hERG-induced cardiotoxicity

(2020) Jae Yong Ryu et al.   BIOINFORMATICS

A self-attention based message passing neural network for predicting molecular lipophilicity and aqueous solubility

(2020) Bowen Tang et al.   Journal of Cheminformatics

hERG toxicity assessment: Useful guidelines for drug design

(2020) Amanda Garrido et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Analyzing Learned Molecular Representations for Property Prediction

(2019) Kevin Yang et al.   Journal of Chemical Information and Modeling

Pushing the Boundaries of Molecular Representation for Drug Discovery with the Graph Attention Mechanism

(2019) Zhaoping Xiong et al.   JOURNAL OF MEDICINAL CHEMISTRY

The Blood–Brain Barrier (BBB) Score

(2019) Mayuri Gupta et al.   JOURNAL OF MEDICINAL CHEMISTRY

MoleculeNet: a benchmark for molecular machine learning

(2018) Zhenqin Wu et al.   Chemical Science

PotentialNet for Molecular Property Prediction

(2018) Evan N. Feinberg et al.   ACS Central Science

Interpretation of Quantitative Structure–Activity Relationship Models: Past, Present, and Future

(2017) Pavel Polishchuk   Journal of Chemical Information and Modeling

CNS Physicochemical Property Space Shaped by a Diverse Set of Molecules with Experimentally Determined Exposure in the Mouse Brain

(2017) Zoran Rankovic   JOURNAL OF MEDICINAL CHEMISTRY

Development of Safe Drugs: The hERG Challenge

(2017) Subha Kalyaanamoorthy et al.   MEDICINAL RESEARCH REVIEWS

Molecular graph convolutions: moving beyond fingerprints

(2016) Steven Kearnes et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Computational Exploration of Molecular Scaffolds in Medicinal Chemistry

(2016) Ye Hu et al.   JOURNAL OF MEDICINAL CHEMISTRY

In silico prediction of hERG inhibition

(2015) Yankang Jing et al.   Future Medicinal Chemistry

Pred-hERG: A Novel web-Accessible Computational Tool for Predicting Cardiac Toxicity

(2015) Rodolpho C. Braga et al.   Molecular Informatics

Deep Learning in Drug Discovery

(2015) Erik Gawehn et al.   Molecular Informatics

Molecular Property Design: Does Everyone Get It?

(2015) Paul D. Leeson et al.   ACS Medicinal Chemistry Letters

Recent Developments in Computational Prediction of hERG Blockage

(2013) Sichao Wang et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

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

Comparison of In Silico Models for Prediction of Mutagenicity

(2013) NAZANIN G. BAKHTYARI et al.   JOURNAL OF ENVIRONMENTAL SCIENCE AND HEALTH PART C-ENVIRONMENTAL CARCINOGENESIS & ECOTOXICOLOGY REVIEWS

Universal Approach for Structural Interpretation of QSAR/QSPR Models

(2013) Pavel G. Polishchuk et al.   Molecular Informatics

In silico Prediction of Chemical Ames Mutagenicity

(2012) Congying Xu et al.   Journal of Chemical Information and Modeling

How can we improve our understanding of cardiovascular safety liabilities to develop safer medicines?

(2011) HG Laverty et al.   BRITISH JOURNAL OF PHARMACOLOGY

Recent Advances on Aqueous Solubility Prediction

(2011) Junmei Wang et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

Improvement in Aqueous Solubility in Small Molecule Drug Discovery Programs by Disruption of Molecular Planarity and Symmetry

(2011) Minoru Ishikawa et al.   JOURNAL OF MEDICINAL CHEMISTRY

Benchmark Data Set for in Silico Prediction of Ames Mutagenicity

(2009) Katja Hansen et al.   Journal of Chemical Information and Modeling

On the Art of Compiling and Using 'Drug-Like' Chemical Fragment Spaces

(2008) Jörg Degen et al.   ChemMedChem