Bioactive Molecule Prediction Using Extreme Gradient Boosting

Machine-learning approaches in drug discovery: methods and applications

(2015) Antonio Lavecchia   DRUG DISCOVERY TODAY

A Quantum-Based Similarity Method in Virtual Screening

(2015) Mohammed Al-Dabbagh et al.   MOLECULES

Prediction of New Bioactive Molecules using a Bayesian Belief Network

(2014) Ammar Abdo et al.   Journal of Chemical Information and Modeling

In Silico Target Predictions: Defining a Benchmarking Data Set and Comparison of Performance of the Multiclass Naïve Bayes and Parzen-Rosenblatt Window

(2013) Alexios Koutsoukas et al.   Journal of Chemical Information and Modeling

Ligand expansion in ligand-based virtual screening using relevance feedback

(2012) Ammar Abdo et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

LIBSVM

(2012) Chih-Chung Chang et al.   ACM Transactions on Intelligent Systems and Technology

FLAP: GRID Molecular Interaction Fields in Virtual Screening. Validation using the DUD Data Set

(2010) Simon Cross et al.   Journal of Chemical Information and Modeling

Searching for Target-Selective Compounds Using Different Combinations of Multiclass Support Vector Machine Ranking Methods, Kernel Functions, and Fingerprint Descriptors

(2009) Anne Mai Wassermann et al.   Journal of Chemical Information and Modeling