Predicting Mouse Liver Microsomal Stability with “Pruned” Machine Learning Models and Public Data

Xenograft models for normal and malignant stem cells

(2015) S. Goyama et al.   BLOOD

Open Source Bayesian Models. 1. Application to ADME/Tox and Drug Discovery Datasets

(2015) Alex M. Clark et al.   Journal of Chemical Information and Modeling

Open Source Bayesian Models. 2. Mining a “Big Dataset” To Create and Validate Models with ChEMBL

(2015) Alex M. Clark et al.   Journal of Chemical Information and Modeling

A Virtual Screen Discovers Novel, Fragment-Sized Inhibitors of Mycobacterium tuberculosis InhA

(2015) Alexander L. Perryman et al.   Journal of Chemical Information and Modeling

Of men in mice: the success and promise of humanized mouse models for human malaria parasite infections

(2014) Alexis Kaushansky et al.   CELLULAR MICROBIOLOGY

Minding the gaps in tuberculosis research

(2014) Sean Ekins et al.   DRUG DISCOVERY TODAY

The ChEMBL database: a taster for medicinal chemists

(2014) George Papadatos et al.   Future Medicinal Chemistry

Comprehensive physicochemical, pharmacokinetic and activity profiling of anti-TB agents

(2014) Suresh B. Lakshminarayana et al.   JOURNAL OF ANTIMICROBIAL CHEMOTHERAPY

Are Bigger Data Sets Better for Machine Learning? Fusing Single-Point and Dual-Event Dose Response Data for Mycobacterium tuberculosis

(2014) Sean Ekins et al.   Journal of Chemical Information and Modeling

Computational Prediction and Validation of an Expert’s Evaluation of Chemical Probes

(2014) Nadia K. Litterman et al.   Journal of Chemical Information and Modeling

Looking Back to the Future: Predicting in Vivo Efficacy of Small Molecules versus Mycobacterium tuberculosis

(2014) Sean Ekins et al.   Journal of Chemical Information and Modeling

New Small-Molecule Inhibitors Effectively Blocking Picornavirus Replication

(2014) L. A. Ford Siltz et al.   JOURNAL OF VIROLOGY

Repositioning: the fast track to new anti-malarial medicines?

(2014) Julie Lotharius et al.   MALARIA JOURNAL

From mice to men: GEMMs as trial patients for new NSCLC therapies

(2014) Sarah A. Hayes et al.   SEMINARS IN CELL & DEVELOPMENTAL BIOLOGY

New target prediction and visualization tools incorporating open source molecular fingerprints for TB Mobile 2.0

(2014) Alex M Clark et al.   Journal of Cheminformatics

Chronic Neuroinflammation in Alzheimer’s Disease: New Perspectives on Animal Models and Promising Candidate Drugs

(2014) Christopher Millington et al.   Biomed Research International

A medicinal chemists’ guide to the unique difficulties of lead optimization for tuberculosis

(2013) Véronique Dartois et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Bayesian Models Leveraging Bioactivity and Cytotoxicity Information for Drug Discovery

(2013) Sean Ekins et al.   CHEMISTRY & BIOLOGY

Mouse models ofPIK3CAmutations: one mutation initiates heterogeneous mammary tumors

(2013) Shany Koren et al.   FEBS Journal

Fusing Dual-Event Data Sets for Mycobacterium tuberculosis Machine Learning Models and Their Evaluation

(2013) Sean Ekins et al.   Journal of Chemical Information and Modeling

MYC-y mice: From tumour initiation to therapeutic targeting of endogenous MYC

(2013) Jennifer P. Morton et al.   Molecular Oncology

Predicting Intrinsic Clearance for Drugs and Drug Candidates Metabolized by Aldehyde Oxidase

(2013) Jeffrey P. Jones et al.   MOLECULAR PHARMACEUTICS

Structure–Activity Relationship for FDA Approved Drugs As Inhibitors of the Human Sodium Taurocholate Cotransporting Polypeptide (NTCP)

(2013) Zhongqi Dong et al.   MOLECULAR PHARMACEUTICS

15 years of genetic approaches in vivo for addiction research: Opioid receptor and peptide gene knockout in mouse models of drug abuse

(2013) Pauline Charbogne et al.   NEUROPHARMACOLOGY

The ChEMBL bioactivity database: an update

(2013) A. Patrícia Bento et al.   NUCLEIC ACIDS RESEARCH

Combining Computational Methods for Hit to Lead Optimization in Mycobacterium Tuberculosis Drug Discovery

(2013) Sean Ekins et al.   PHARMACEUTICAL RESEARCH

Progress in computational toxicology

(2013) Sean Ekins   JOURNAL OF PHARMACOLOGICAL AND TOXICOLOGICAL METHODS

Novel diaryl ureas with efficacy in a mouse model of malaria

(2012) John W. Anderson et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Les souris ne sont pas des hommes et pourtant…

(2012) Anne Cachat et al.   M S-MEDECINE SCIENCES

Prediction of Cytochrome P450 Profiles of Environmental Chemicals with QSAR Models Built from Drug-Like Molecules

(2012) Hongmao Sun et al.   Molecular Informatics

Comprehensive analysis of methods used for the evaluation of compounds against Mycobacterium tuberculosis

(2012) Scott G. Franzblau et al.   TUBERCULOSIS

In silico repositioning of approved drugs for rare and neglected diseases

(2011) Sean Ekins et al.   DRUG DISCOVERY TODAY

Predictive Models for Cytochrome P450 Isozymes Based on Quantitative High Throughput Screening Data

(2011) Hongmao Sun et al.   Journal of Chemical Information and Modeling

Transgenic mouse models of hormonal mammary carcinogenesis: Advantages and limitations

(2011) Nameer B. Kirma et al.   JOURNAL OF STEROID BIOCHEMISTRY AND MOLECULAR BIOLOGY

PubChem's BioAssay Database

(2011) Y. Wang et al.   NUCLEIC ACIDS RESEARCH

ChEMBL: a large-scale bioactivity database for drug discovery

(2011) A. Gaulton et al.   NUCLEIC ACIDS RESEARCH

Validating New Tuberculosis Computational Models with Public Whole Cell Screening Aerobic Activity Datasets

(2011) Sean Ekins et al.   PHARMACEUTICAL RESEARCH

A Predictive Ligand-Based Bayesian Model for Human Drug-Induced Liver Injury

(2010) S. Ekins et al.   DRUG METABOLISM AND DISPOSITION

Using Open Source Computational Tools for Predicting Human Metabolic Stability and Additional Absorption, Distribution, Metabolism, Excretion, and Toxicity Properties

(2010) R. R. Gupta et al.   DRUG METABOLISM AND DISPOSITION

Analysis and hit filtering of a very large library of compounds screened against Mycobacterium tuberculosis

(2010) Sean Ekins et al.   Molecular BioSystems

A collaborative database and computational models for tuberculosis drug discovery

(2010) Sean Ekins et al.   Molecular BioSystems

Predicting cytotoxicity from heterogeneous data sources with Bayesian learning

(2010) Sarah R Langdon et al.   Journal of Cheminformatics

Novel web-based tools combining chemistry informatics, biology and social networks for drug discovery

(2009) Moses Hohman et al.   DRUG DISCOVERY TODAY

Development of QSAR models for microsomal stability: identification of good and bad structural features for rat, human and mouse microsomal stability

(2009) Yongbo Hu et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Synthesis and Structure−Activity Studies of Biphenyl Analogues of the Tuberculosis Drug (6S)-2-Nitro-6-{[4-(trifluoromethoxy)benzyl]oxy}-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (PA-824)

(2009) Brian D. Palmer et al.   JOURNAL OF MEDICINAL CHEMISTRY

The Development and Validation of a Computational Model to Predict Rat Liver Microsomal Clearance

(2009) Cheng Chang et al.   JOURNAL OF PHARMACEUTICAL SCIENCES

Comprehensive characterization of cytochrome P450 isozyme selectivity across chemical libraries

(2009) Henrike Veith et al.   NATURE BIOTECHNOLOGY

PubChem: a public information system for analyzing bioactivities of small molecules

(2009) Y. Wang et al.   NUCLEIC ACIDS RESEARCH

In vitro hepatic conversion of the anticancer agent nemorubicin to its active metabolite PNU-159682 in mice, rats and dogs: A comparison with human liver microsomes

(2008) Luigi Quintieri et al.   BIOCHEMICAL PHARMACOLOGY

Computational prediction of drug binding and rationalisation of selectivity towards cytochromes P450

(2008) Eva Stjernschantz et al.   Expert Opinion on Drug Metabolism & Toxicology

Global Bayesian Models for the Prioritization of Antitubercular Agents

(2008) Philip Prathipati et al.   Journal of Chemical Information and Modeling