vNN Web Server for ADMET Predictions

SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules

(2017) Antoine Daina et al.   Scientific Reports

Predicting persistence in the sediment compartment with a new automatic software based on the k -Nearest Neighbor ( k -NN) algorithm

(2016) Alberto Manganaro et al.   CHEMOSPHERE

Deep Learning for Drug-Induced Liver Injury

(2015) Youjun Xu et al.   Journal of Chemical Information and Modeling

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 Generally Applicable Computer Algorithm Based on the Group Additivity Method for the Calculation of Seven Molecular Descriptors: Heat of Combustion, LogPO/W, LogS, Refractivity, Polarizability, Toxicity and LogBB of Organic Compounds; Scope and Limits of Applicability

(2015) Rudolf Naef   MOLECULES

An analysis of the attrition of drug candidates from four major pharmaceutical companies

(2015) Michael J. Waring et al.   NATURE REVIEWS DRUG DISCOVERY

Merging Applicability Domains for in Silico Assessment of Chemical Mutagenicity

(2014) Ruifeng Liu et al.   Journal of Chemical Information and Modeling

ADMET Evaluation in Drug Discovery. 13. Development of in Silico Prediction Models for P-Glycoprotein Substrates

(2014) Dan Li et al.   MOLECULAR PHARMACEUTICS

hERG Me Out

(2013) Paul Czodrowski   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

QSAR Modeling: Where Have You Been? Where Are You Going To?

(2013) Artem Cherkasov et al.   JOURNAL OF MEDICINAL CHEMISTRY

The ChEMBL bioactivity database: an update

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

Mitochondria as a Target of Environmental Toxicants

(2013) Joel N. Meyer et al.   TOXICOLOGICAL SCIENCES

lazar: a modular predictive toxicology framework

(2013) Andreas Maunz et al.   Frontiers in Pharmacology

Locally Weighted Learning Methods for Predicting Dose-Dependent Toxicity with Application to the Human Maximum Recommended Daily Dose

(2012) Ruifeng Liu et al.   CHEMICAL RESEARCH IN TOXICOLOGY

admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties

(2012) Feixiong Cheng et al.   Journal of Chemical Information and Modeling

ADMET Evaluation in Drug Discovery. 12. Development of Binary Classification Models for Prediction of hERG Potassium Channel Blockage

(2012) Sichao Wang et al.   MOLECULAR PHARMACEUTICS

FDA-approved drug labeling for the study of drug-induced liver injury

(2011) Minjun Chen et al.   DRUG DISCOVERY TODAY

Mixed learning algorithms and features ensemble in hepatotoxicity prediction

(2011) Chin Yee Liew et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

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

Qualitative prediction of blood–brain barrier permeability on a large and refined dataset

(2011) Markus Muehlbacher et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

A Novel Approach for Predicting P-Glycoprotein (ABCB1) Inhibition Using Molecular Interaction Fields

(2011) Fabio Broccatelli et al.   JOURNAL OF MEDICINAL CHEMISTRY

ADME Evaluation in Drug Discovery. 10. Predictions of P-Glycoprotein Inhibitors Using Recursive Partitioning and Naive Bayesian Classification Techniques

(2011) Lei Chen et al.   MOLECULAR PHARMACEUTICS

Chembench: a cheminformatics workbench

(2010) Theo Walker et al.   BIOINFORMATICS

Developing Structure−Activity Relationships for the Prediction of Hepatotoxicity

(2010) Nigel Greene et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Quantifying colocalization by correlation: The Pearson correlation coefficient is superior to the Mander's overlap coefficient

(2010) Jeremy Adler et al.   CYTOMETRY PART A

Extended-Connectivity Fingerprints

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

Analysis and comparison of 2D fingerprints: Insights into database screening performance using eight fingerprint methods

(2010) Jianxin Duan et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Human drug hepatotoxicity: a contemporary clinical perspective

(2009) David N Assis et al.   Expert Opinion on Drug Metabolism & Toxicology

Benchmark Data Set for in Silico Prediction of Ames Mutagenicity

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

PubChem: a public information system for analyzing bioactivities of small molecules

(2009) Y. Wang et al.   NUCLEIC ACIDS RESEARCH

Cytochromes P450: A Structure-Based Summary of Biotransformations Using Representative Substrates

(2008) Caitlin M. Brown et al.   DRUG METABOLISM REVIEWS

Cellular Imaging Predictions of Clinical Drug-Induced Liver Injury

(2008) Jinghai J. Xu et al.   TOXICOLOGICAL SCIENCES