In Silico Prediction of Human and Rat Liver Microsomal Stability via Machine Learning Methods

In silico prediction of mitochondrial toxicity of chemicals using machine learning methods

(2021) Piaopiao Zhao et al.   JOURNAL OF APPLIED TOXICOLOGY

Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models

(2021) Dejun Jiang et al.   Journal of Cheminformatics

A transferable deep learning approach to fast screen potential antiviral drugs against SARS-CoV-2

(2021) Shiwei Wang et al.   BRIEFINGS IN BIOINFORMATICS

In Silico Prediction of CYP2C8 Inhibition with Machine-Learning Methods

(2021) Xiaoxiao Zhang et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Validating ADME QSAR Models Using Marketed Drugs

(2021) Vishal Siramshetty et al.   SLAS Discovery

ADMET evaluation in drug discovery. 20. Prediction of breast cancer resistance protein inhibition through machine learning

(2020) Dejun Jiang et al.   Journal of Cheminformatics

Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models

(2020) Vishal B. Siramshetty et al.   Scientific Reports

Analyzing Learned Molecular Representations for Property Prediction

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

In Silico Prediction of Human Intravenous Pharmacokinetic Parameters with Improved Accuracy

(2019) Yuchen Wang et al.   Journal of Chemical Information and Modeling

ADMET Evaluation in Drug Discovery. 19. Reliable Prediction of Human Cytochrome P450 Inhibition Using Artificial Intelligence Approaches

(2019) Zhenxing Wu et al.   Journal of Chemical Information and Modeling

Systematic Approach to Organizing Structural Alerts for Reactive Metabolite Formation from Potential Drugs

(2018) Alf Claesson et al.   CHEMICAL RESEARCH IN TOXICOLOGY

The rise of deep learning in drug discovery

(2018) Hongming Chen et al.   DRUG DISCOVERY TODAY

Confident application of a global human liver microsomal activity QSAR

(2018) Jonna Stålring et al.   Future Medicinal Chemistry

MetStabOn—Online Platform for Metabolic Stability Predictions

(2018) Sabina Podlewska et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

MoleculeNet: a benchmark for molecular machine learning

(2018) Zhenqin Wu et al.   Chemical Science

ChEMBL: towards direct deposition of bioassay data

(2018) David Mendez et al.   NUCLEIC ACIDS RESEARCH

ADMET Evaluation in Drug Discovery. 18. Reliable Prediction of Chemical-Induced Urinary Tract Toxicity by Boosting Machine Learning Approaches

(2017) Tailong Lei et al.   MOLECULAR PHARMACEUTICS

Extreme Gradient Boosting as a Method for Quantitative Structure–Activity Relationships

(2016) Robert P. Sheridan et al.   Journal of Chemical Information and Modeling

Taking the Human Out of the Loop: A Review of Bayesian Optimization

(2016) Bobak Shahriari et al.   PROCEEDINGS OF THE IEEE

Critically Assessing the Predictive Power of QSAR Models for Human Liver Microsomal Stability

(2015) Ruifeng Liu et al.   Journal of Chemical Information and Modeling

A probabilistic method to report predictions from a human liver microsomes stability QSAR model: a practical tool for drug discovery

(2015) Ignacio Aliagas et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Molecular fingerprint similarity search in virtual screening

(2015) Adrià Cereto-Massagué et al.   METHODS

In Silico Prediction of Chemical Acute Oral Toxicity Using Multi-Classification Methods

(2014) Xiao Li et al.   Journal of Chemical Information and Modeling

Mechanistic insights from comparing intrinsic clearance values between human liver microsomes and hepatocytes to guide drug design

(2012) Li Di et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Computational tools and resources for metabolism-related property predictions. 2. Application to prediction of half-life time in human liver microsomes

(2012) Alexey V Zakharov et al.   Future Medicinal Chemistry

Comparison of Different Approaches to Define the Applicability Domain of QSAR Models

(2012) Faizan Sahigara et al.   MOLECULES

Predicting Clearance in Humans from In Vitro Data

(2011) R. Scott Obach   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

(2011) Iurii Sushko et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Estimation of ADME Properties with Substructure Pattern Recognition

(2010) Jie Shen et al.   Journal of Chemical Information and Modeling

PaDEL-descriptor: An open source software to calculate molecular descriptors and fingerprints

(2010) Chun Wei Yap   JOURNAL OF COMPUTATIONAL CHEMISTRY

Development of QSAR models for microsomal stability: identification of good and bad structural features for rat, human and mouse microsomal stability

(2009) Yongbo Hu et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

The Development and Validation of a Computational Model to Predict Rat Liver Microsomal Clearance

(2009) Cheng Chang et al.   JOURNAL OF PHARMACEUTICAL SCIENCES

Chemical substructures that enrich for biological activity

(2008) Justin Klekota et al.   BIOINFORMATICS

Applications of High Throughput Microsomal Stability Assay in Drug Discovery

(2008) Li Di et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

A Probabilistic Approach to Classifying Metabolic Stability

(2008) Anton Schwaighofer et al.   Journal of Chemical Information and Modeling

Predicting human liver microsomal stability with machine learning techniques

(2007) Yojiro Sakiyama et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Comparing performances of logistic regression, classification and regression tree, and neural networks for predicting coronary artery disease

(2006) Imran Kurt et al.   EXPERT SYSTEMS WITH APPLICATIONS