Predicting human intestinal absorption with modified random forest approach: a comprehensive evaluation of molecular representation, unbalanced data, and applicability domain issues

The model adaptive space shrinkage (MASS) approach: a new method for simultaneous variable selection and outlier detection based on model population analysis

(2016) Ming Wen et al.   ANALYST

Predicting human intestinal absorption of diverse chemicals using ensemble learning based QSAR modeling approaches

(2016) Nikita Basant et al.   COMPUTATIONAL BIOLOGY AND CHEMISTRY

ADME Properties Evaluation in Drug Discovery: Prediction of Caco-2 Cell Permeability Using a Combination of NSGA-II and Boosting

(2016) Ning-Ning Wang et al.   Journal of Chemical Information and Modeling

TargetNet: a web service for predicting potential drug–target interaction profiling via multi-target SAR models

(2016) Zhi-Jiang Yao et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

BioTriangle: a web-accessible platform for generating various molecular representations for chemicals, proteins, DNAs/RNAs and their interactions

(2016) Jie Dong et al.   Journal of Cheminformatics

In vitro prediction of human intestinal absorption and blood–brain barrier partitioning: development of a lipid analog for micellar liquid chromatography

(2015) Mike De Vrieze et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

In silico toxicity prediction of chemicals from EPA toxicity database by kernel fusion-based support vector machines

(2015) Dong-Sheng Cao et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Decision trees to characterise the roles of permeability and solubility on the prediction of oral absorption

(2015) Danielle Newby et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

In silicoevaluation of logD7.4and comparison with other prediction methods

(2015) Jian-Bing Wang et al.   JOURNAL OF CHEMOMETRICS

Computational Investigation of Antifungal Compounds Using Molecular Modeling and Prediction of ADME/Tox Properties

(2015) Edilson L. Cunha et al.   Journal of Computational and Theoretical Nanoscience

ChemDes: an integrated web-based platform for molecular descriptor and fingerprint computation

(2015) Jie Dong et al.   Journal of Cheminformatics

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

(2012) Christopher A. Lipinski et al.   ADVANCED DRUG DELIVERY REVIEWS

The impact of training set data distributions for modelling of passive intestinal absorption

(2012) Taravat Ghafourian et al.   INTERNATIONAL JOURNAL OF PHARMACEUTICS

Computer-aided prediction of toxicity with substructure pattern and random forest

(2012) Dong-Sheng Cao et al.   JOURNAL OF CHEMOMETRICS

ADME Evaluation in Drug Discovery. 9. Prediction of Oral Bioavailability in Humans Based on Molecular Properties and Structural Fingerprints

(2011) Sheng Tian et al.   MOLECULAR PHARMACEUTICS

Prediction of drug intestinal absorption by new linear and non-linear QSPR

(2010) Alan Talevi et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Estimation of ADME Properties with Substructure Pattern Recognition

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

Combinatorial QSAR Modeling of Human Intestinal Absorption

(2010) Claudia Suenderhauf et al.   MOLECULAR PHARMACEUTICS

Neural computational prediction of oral drug absorption based on CODES 2D descriptors

(2009) A. Guerra et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Prediction of Human Intestinal Absorption by GA Feature Selection and Support Vector Machine Regression

(2008) Aixia Yan et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES