Accurate and efficient target prediction using a potency-sensitive influence-relevance voter

Ligand Efficiency-Based Support Vector Regression Models for Predicting Bioactivities of Ligands to Drug Target Proteins

(2014) Nobuyoshi Sugaya   Journal of Chemical Information and Modeling

Ligand-Based Target Prediction with Signature Fingerprints

(2014) Jonathan Alvarsson et al.   Journal of Chemical Information and Modeling

Training Based on Ligand Efficiency Improves Prediction of Bioactivities of Ligands and Drug Target Proteins in a Machine Learning Approach

(2013) Nobuyoshi Sugaya   Journal of Chemical Information and Modeling

Computational Profiling of Bioactive Compounds Using a Target-Dependent Composite Workflow

(2013) Jamel Meslamani 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

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

XenoSite: Accurately Predicting CYP-Mediated Sites of Metabolism with Neural Networks

(2013) Jed Zaretzki et al.   Journal of Chemical Information and Modeling

The Future of Virtual Compound Screening

(2012) Kathrin Heikamp et al.   Chemical Biology & Drug Design

Speeding Up Chemical Searches Using the Inverted Index: The Convergence of Chemoinformatics and Text Search Methods

(2012) Ramzi Nasr et al.   Journal of Chemical Information and Modeling

State-of-the-art in ligand-based virtual screening

(2011) Peter Ripphausen et al.   DRUG DISCOVERY TODAY

Large-Scale Learning of Structure−Activity Relationships Using a Linear Support Vector Machine and Problem-Specific Metrics

(2011) Georg Hinselmann et al.   Journal of Chemical Information and Modeling

Large-Scale Similarity Search Profiling of ChEMBL Compound Data Sets

(2011) Kathrin Heikamp et al.   Journal of Chemical Information and Modeling

Drug Effect Prediction by Polypharmacology-Based Interaction Profiling

(2011) Zoltán Simon et al.   Journal of Chemical Information and Modeling

Extended-Connectivity Fingerprints

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

In Silico Receptorome Screening of Antipsychotic Drugs

(2010) David Vidal et al.   Molecular Informatics

Structure-based discovery of antibacterial drugs

(2010) Katie J. Simmons et al.   NATURE REVIEWS MICROBIOLOGY

Influence Relevance Voting: An Accurate And Interpretable Virtual High Throughput Screening Method

(2009) S. Joshua Swamidass et al.   Journal of Chemical Information and Modeling

Target Fishing for Chemical Compounds Using Target-Ligand Activity Data and Ranking Based Methods

(2009) Nikil Wale et al.   Journal of Chemical Information and Modeling

The topology of drug–target interaction networks: implicit dependence on drug properties and target families

(2009) Jordi Mestres et al.   Molecular BioSystems

Predicting new molecular targets for known drugs

(2009) Michael J. Keiser et al.   NATURE

Large scale study of multiple-molecule queries

(2009) Ramzi J Nasr et al.   Journal of Cheminformatics

Exploring 8-benzyl pteridine-6,7-diones as inhibitors of glutamate racemase (MurI) in Gram-positive bacteria

(2008) Gloria A. Breault et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

A Ligand-Based Approach to Mining the Chemogenomic Space of Drugs

(2008) Elisabet Gregori-Puigjane et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

Natural products in drug discovery

(2008) A HARVEY   DRUG DISCOVERY TODAY

Quantifying the Relationships among Drug Classes

(2008) Jérôme Hert et al.   Journal of Chemical Information and Modeling

Support-Vector-Machine-Based Ranking Significantly Improves the Effectiveness of Similarity Searching Using 2D Fingerprints and Multiple Reference Compounds

(2008) Hanna Geppert et al.   Journal of Chemical Information and Modeling