Large-Scale Off-Target Identification Using Fast and Accurate Dual Regularized One-Class Collaborative Filtering and Its Application to Drug Repurposing

Feasibility of Active Machine Learning for Multiclass Compound Classification

(2016) Tobias Lang et al.   Journal of Chemical Information and Modeling

Scientists in the dark after French clinical trial proves fatal

(2016) Declan Butler et al.   NATURE

Neighborhood Regularized Logistic Matrix Factorization for Drug-Target Interaction Prediction

(2016) Yong Liu et al.   PLoS Computational Biology

Improving compound–protein interaction prediction by building up highly credible negative samples

(2015) Hui Liu et al.   BIOINFORMATICS

Unmasking Determinants of Specificity in the Human Kinome

(2015) Pau Creixell et al.   CELL

Deep Neural Nets as a Method for Quantitative Structure–Activity Relationships

(2015) Junshui Ma et al.   Journal of Chemical Information and Modeling

Why is Tanimoto index an appropriate choice for fingerprint-based similarity calculations?

(2015) Dávid Bajusz et al.   Journal of Cheminformatics

Albumin nanoparticles increase the anticancer efficacy of albendazole in ovarian cancer xenograft model

(2015) Lubna Noorani et al.   JOURNAL OF NANOBIOTECHNOLOGY

CUSP9* treatment protocol for recurrent glioblastoma: aprepitant, artesunate, auranofin, captopril, celecoxib, disulfiram, itraconazole, ritonavir, sertraline augmenting continuous low dose temozolomide

(2015) Richard E. Kast et al.   Oncotarget

Activity cliffs in drug discovery: Dr Jekyll or Mr Hyde?

(2014) Maykel Cruz-Monteagudo et al.   DRUG DISCOVERY TODAY

The Comparative Toxicogenomics Database's 10th year anniversary: update 2015

(2014) Allan Peter Davis et al.   NUCLEIC ACIDS RESEARCH

Anticancer Effects of Niclosamide in Human Glioblastoma

(2013) A. Wieland et al.   CLINICAL CANCER RESEARCH

Repositioning of the anthelmintic drug mebendazole for the treatment for colon cancer

(2013) Peter Nygren et al.   JOURNAL OF CANCER RESEARCH AND CLINICAL ONCOLOGY

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

Anti-cancer mechanisms of clinically acceptable colchicine concentrations on hepatocellular carcinoma

(2013) Zu-Yau Lin et al.   LIFE SCIENCES

A pharmacological organization of G protein–coupled receptors

(2013) Henry Lin et al.   NATURE METHODS

Predicting Drug-Target Interactions for New Drug Compounds Using a Weighted Nearest Neighbor Profile

(2013) Twan van Laarhoven et al.   PLoS One

Predicting drug-target interactions from chemical and genomic kernels using Bayesian matrix factorization

(2012) M. Gonen   BIOINFORMATICS

Raloxifene attenuates Pseudomonas aeruginosa pyocyanin production and virulence

(2012) Shannan J. Ho Sui et al.   INTERNATIONAL JOURNAL OF ANTIMICROBIAL AGENTS

ZINC: A Free Tool to Discover Chemistry for Biology

(2012) John J. Irwin et al.   Journal of Chemical Information and Modeling

Reducing safety-related drug attrition: the use of in vitro pharmacological profiling

(2012) Joanne Bowes et al.   NATURE REVIEWS DRUG DISCOVERY

Novel Computational Approaches to Polypharmacology as a Means to Define Responses to Individual Drugs

(2011) Lei Xie et al.   Annual Review of Pharmacology and Toxicology

Gaussian interaction profile kernels for predicting drug–target interaction

(2011) Twan van Laarhoven et al.   BIOINFORMATICS

Drug Discovery Using Chemical Systems Biology: Weak Inhibition of Multiple Kinases May Contribute to the Anti-Cancer Effect of Nelfinavir

(2011) Li Xie et al.   PLoS Computational Biology

A Multidimensional Strategy to Detect Polypharmacological Targets in the Absence of Structural and Sequence Homology

(2010) Jacob D. Durrant et al.   PLoS Computational Biology

BLAST+: architecture and applications

(2009) Christiam Camacho et al.   BMC BIOINFORMATICS

Drug Discovery Using Chemical Systems Biology: Repositioning the Safe Medicine Comtan to Treat Multi-Drug and Extensively Drug Resistant Tuberculosis

(2009) Sarah L. Kinnings et al.   PLoS Computational Biology

Drug Discovery Using Chemical Systems Biology: Identification of the Protein-Ligand Binding Network To Explain the Side Effects of CETP Inhibitors

(2009) Li Xie et al.   PLoS Computational Biology

Microtubule assembly dynamics: An attractive target for anticancer drugs

(2008) Parminder Singh et al.   IUBMB LIFE

Virtual Screening System for Finding Structurally Diverse Hits by Active Learning

(2008) Yukiko Fujiwara et al.   Journal of Chemical Information and Modeling

Detecting evolutionary relationships across existing fold space, using sequence order-independent profile-profile alignments

(2008) L. Xie et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA