Greedy and Linear Ensembles of Machine Learning Methods Outperform Single Approaches for QSPR Regression Problems

Building Predictive Models inRUsing thecaretPackage

(2015) Max Kuhn   Journal of Statistical Software

Uniting Cheminformatics and Chemical Theory To Predict the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules

(2014) James L. McDonagh et al.   Journal of Chemical Information and Modeling

Is Experimental Data Quality the Limiting Factor in Predicting the Aqueous Solubility of Druglike Molecules?

(2014) David S. Palmer et al.   MOLECULAR PHARMACEUTICS

Machine learning methods in chemoinformatics

(2014) John B. O. Mitchell   Wiley Interdisciplinary Reviews-Computational Molecular Science

The Impact of Information Quality on Quality of Life: An Information Quality Oriented Framework

(2013) Markus HELFERT et al.   IEICE TRANSACTIONS ON COMMUNICATIONS

Predictions of BuChE Inhibitors Using Support Vector Machine and Naive Bayesian Classification Techniques in Drug Discovery

(2013) Jiansong Fang et al.   Journal of Chemical Information and Modeling

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

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

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

Subpixel Urban Land Cover Estimation

(2013) Jeffrey T. Walton   PHOTOGRAMMETRIC ENGINEERING AND REMOTE SENSING

The influence of lipophilicity in drug discovery and design

(2012) John A Arnott et al.   Expert Opinion on Drug Discovery

Algorithms for chemoinformatics

(2011) Nathan Brown   Wiley Interdisciplinary Reviews-Computational Molecular Science

Learning, Memory, and the Role of Neural Network Architecture

(2011) Ann M. Hermundstad et al.   PLoS Computational Biology

Best Practices for QSAR Model Development, Validation, and Exploitation

(2010) Alexander Tropsha   Molecular Informatics

Chemoinformatics—an introduction for computer scientists

(2009) Nathan Brown   ACM COMPUTING SURVEYS

New Ideas about the Solubility of Drugs

(2009) Karl Box et al.   CHEMISTRY & BIODIVERSITY

Findings of the Challenge To Predict Aqueous Solubility

(2009) Anton J. Hopfinger et al.   Journal of Chemical Information and Modeling

Prediction of Melting Points of Organic Compounds Using Extreme Learning Machines

(2008) Akshay U. Bhat et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Greedy regression ensemble selection: Theory and an application to water quality prediction

(2008) Ioannis Partalas et al.   INFORMATION SCIENCES

Why Are Some Properties More Difficult To Predict than Others? A Study of QSPR Models of Solubility, Melting Point, and Log P

(2008) Laura D. Hughes et al.   Journal of Chemical Information and Modeling

Solubility Challenge: Can You Predict Solubilities of 32 Molecules Using a Database of 100 Reliable Measurements?

(2008) Antonio Llinàs et al.   Journal of Chemical Information and Modeling

Prediction of antibacterial compounds by machine learning approaches

(2008) Xue-Gang Yang et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A comparison of neural network and multiple regression analysis in modeling capital structure

(2007) Hsiao-Tien Pao   EXPERT SYSTEMS WITH APPLICATIONS