MLViS: A Web Tool for Machine Learning-Based Virtual Screening in Early-Phase of Drug Discovery and Development

Classification of Cytochrome P450 Inhibitors and Noninhibitors Using Combined Classifiers

(2015) Feixiong Cheng et al.   Journal of Chemical Information and Modeling

Building Predictive Models inRUsing thecaretPackage

(2015) Max Kuhn   Journal of Statistical Software

An Object-Oriented Framework for Robust Multivariate Analysis

(2015) Valentin Todorov et al.   Journal of Statistical Software

Drug/nondrug classification using Support Vector Machines with various feature selection strategies

(2014) Selcuk Korkmaz et al.   COMPUTER METHODS AND PROGRAMS IN BIOMEDICINE

Development and implementation of (Q)SAR modeling within the CHARMMing web-user interface

(2014) Iwona E. Weidlich et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

MolClass: a web portal to interrogate diverse small molecule screen datasets with different computational models

(2012) J. Wildenhain et al.   BIOINFORMATICS

Machine Learning Techniques and Drug Design

(2012) J.C. Gertrudes et al.   CURRENT MEDICINAL CHEMISTRY

DrugLogit: Logistic Discrimination between Drugs and Nondrugs Including Disease-Specificity by Assigning Probabilities Based on Molecular Properties

(2012) Alfonso T. García-Sosa et al.   Journal of Chemical Information and Modeling

Interactions of mefloquine with praziquantel in the Schistosoma mansoni mouse model and in vitro

(2011) J. Keiser et al.   JOURNAL OF ANTIMICROBIAL CHEMOTHERAPY

Ranking Chemical Structures for Drug Discovery: A New Machine Learning Approach

(2010) Shivani Agarwal et al.   Journal of Chemical Information and Modeling

Ligand-Based Virtual Screening Using Bayesian Networks

(2010) Ammar Abdo et al.   Journal of Chemical Information and Modeling

StructRank: A New Approach for Ligand-Based Virtual Screening

(2010) Fabian Rathke et al.   Journal of Chemical Information and Modeling

RUSBoost: A Hybrid Approach to Alleviating Class Imbalance

(2009) Chris Seiffert et al.   IEEE TRANSACTIONS ON SYSTEMS MAN AND CYBERNETICS PART A-SYSTEMS AND HUMANS

SVM Model for Virtual Screening of Lck Inhibitors

(2009) Chin Y. Liew 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

ChemmineR: a compound mining framework for R

(2008) Y. Cao et al.   BIOINFORMATICS