Dr Sean Ekins

Is deep learning having any impact on ADME/Tox?

• Nature Materials
• April 2019

Machine learning in drug discovery

• Nature Materials
• April 2019

New targets for HIV drug discovery

• Drug Discovery Today
• March 2019

Comparing different machine learning models for HIV whole cell and reverse transcriptase

• Molecular Pharmaceutics
• February 2019

Investigating drug of abuse immunoassay cross reactivity of vilazodone and metabolites.

• BMC Clinical Pathology
• February 2019

Industrializing enzyme replacement therapy development

• Molecular Genetics and Metabolism
• February 2019

Machine learning for Ebola drug discovery

• ACS Omega
• January 2019

Using machine learning for S. Aureus drug discovery

• Metallomics
• January 2019

Halogen Substitution Influences Ketamine Metabolism by Cytochrome P450 2B6: In Vitro an...

• Molecular Pharmaceutics
• December 2018

An inhibitor for Mtb KasA that binds the active site twice

• mBio
• December 2018

Repurposing for neglected diseases

• Pharmaceutical Research
• December 2018

A rapid method for estimation of the efficacy of potential antimicrobials in humans and...

• Chemical Biology & Drug Design
• November 2018

Characterization of new, efficient Mycobacterium tuberculosis topoisomerase-I inhibitor...

• PLoS ONE
• September 2018

Pyronaridine shows in vitro synergy with rifampicin against M. tuberculosis.

• Tuberculosis
• September 2018

Comparing Machine learning methods with Estrogen receptor data

• Molecular Pharmaceutics
• August 2018

Families are changing rare disease research (for the better)

• Pharmaceutical Research
• August 2018

Public Cytotoxicity Bayesian models

• Pharmaceutical Research
• June 2018

Organic Cation Transporter 2 machine learning models

• Molecular Pharmacology
• June 2018

A review on Zika drug discovery.

• Drug Discovery Today
• June 2018

Comparing Machine learning methods with Tuberculosis in vitro data

• Molecular Pharmaceutics
• April 2018

A review using PubMed of drug repurposing

• Drug Discovery Today
• March 2018

Computational Toxicology

• February 2018

Gaps and opportunities in MPS/ML for small rare disease companies to address

• Molecular Genetics and Metabolism
• February 2018

Cheminformatics in a Clinical Setting

• January 2018

Open Science Data Repository for Toxicology

• January 2018

Developing Next Generation Tools for Computational Toxicology

• January 2018

Accessible Machine Learning Approaches for Toxicology

• January 2018

Data mining HTS data using machine learning

• January 2018

Finding an old drug that works against ebola

• Antimicrobial Agents and Chemotherapy
• November 2017

Does deep learning work with in vitro drug discovery datasets

• Molecular Pharmaceutics
• November 2017

Molecular dynamics simulations of the Zika virus NS3 helicase.

• Biochemical and Biophysical Research Communications
• October 2017

Applying a machine learning model for metabolic stability

• ACS Medicinal Chemistry Letters
• September 2017

Online networking, data sharing and research activity distribution tools for scientists

• F1000Research
• August 2017

Sharing Models for Cost Effectiveness

• PharmacoEconomics
• June 2017

Multi targeting PyrG and PanK in TB

• ACS Infectious Diseases
• May 2017

The anti HIV drug inhibits the α7-Nicotinic acetylcholine receptor

• AIDS
• May 2017

Funding TB research

• Drug Discovery Today
• March 2017

TB Topo I machine learning

• Tuberculosis
• March 2017

Summary of EU funded TB drug discovery

• Drug Discovery Today
• March 2017

Economies of scale for rare disease R&D

• Nature Biotechnology
• February 2017

Machine learning models identify molecules active against the Ebola virus in vitro

• F1000Research
• January 2017

How our approach for Sanfilippo syndrome could be a prototype for industrializing rare ...

• Molecular Genetics and Metabolism
• January 2017

Development of new antibiotics for treatment of drug resistant Tuberculosis

• Nature Methods
• November 2016

CDD for MM4TB

• Drug Discovery Today
• November 2016

OpenZika

• PLoS Neglected Tropical Diseases
• October 2016

TB drug discovery

• Drug Discovery Today
• October 2016

Green chemistry mobile apps

• September 2016

Anyone can translate ideas to therapies

• Pharmaceutical Research
• September 2016

Deep learning and Pharmaceutical R&D

• Pharmaceutical Research
• September 2016

Illustrating and homology modeling the proteins of the Zika virus

• F1000Research
• September 2016

Predicting antitubercular activity in the mouse model

• Journal of Chemical Information and Computer Sciences
• July 2016

MATE1 structure activity relationships

• Molecular Pharmacology
• July 2016

Finding Mtb ThyX inhibitors

• Scientific Reports
• June 2016

Modeling the proteins in the Zika virus

• F1000Research
• March 2016

Semi quantitative open source Bayesian models

• Journal of Chemical Information and Computer Sciences
• February 2016

Can Open Drug Discovery efforts contribute to a cure for the Zika Virus?

• F1000Research
• February 2016

a small company for Sanfilippo syndrome

• Molecular Genetics and Metabolism
• February 2016

MPSIIID enzyme replacement therapy

• Molecular Genetics and Metabolism
• February 2016

Identifying Ebola virus inhibitors using machine learning

• F1000Research
• January 2016

Small companies focused on rare and neglected diseases

• Pharmaceutical Research
• December 2015

understanding error with different dispensing tools

• December 2015

understanding error with different dispensing tools

• Journal of Computer-Aided Molecular Design
• December 2015

machine learning to predict synergy

• Cell Systems
• December 2015

Mtb pharmacophores and drug discovery

• PLoS ONE
• October 2015

Identifying Ebola virus inhibitors using machine learning

• F1000Research
• October 2015

Kelch Domain of Gigaxonin Interacts with Intermediate Filament Proteins Affected in Gia...

• PLoS ONE
• October 2015

Mouse Liver Microsomes models

• Pharmaceutical Research
• September 2015

simple proxies for enthalpy and entropy

• Pharmaceutical Research
• August 2015

Mobile transporter models

• Drug Metabolism and Disposition
• July 2015

Addressing the next viral outbreak

• F1000Research
• July 2015

Thiophenecarboxamide Derivatives Activated by EthA Kill Mycobacterium tuberculosis by I...

• Chemistry & Biology
• July 2015

Identifying new compounds for Chagas disease

• PLoS Neglected Tropical Diseases
• June 2015

Creating open source Bayesian models with a big dataset

• Journal of Chemical Information and Computer Sciences
• June 2015

Using open source Bayesian models for drug discovery

• Journal of Chemical Information and Computer Sciences
• June 2015

Optimizing the metabolic stability of an antitubercular

• Tetrahedron Letters
• June 2015

Computational drug-drug interaction prediction

• Advanced Drug Delivery Reviews
• June 2015

Fragment-like inhibitors of InhA

• Journal of Chemical Information and Computer Sciences
• March 2015

Publishing chemistry data in a way that allows computers to actually use it

• Journal of Cheminformatics
• March 2015

Repurposing Approved drugs for Ebola

• F1000Research
• March 2015

How do we fight the next pathogen we discover?

• F1000Research
• February 2015

A review of Charcot-Marie-Tooth research

• F1000Research
• February 2015

drugs for Ebola

• F1000Research
• February 2015

small molecules active against Ebola

• F1000Research
• February 2015

Databases for stem cell research

• Drug Discovery Today
• February 2015

How to start a company focused on a rare disease

• Molecular Genetics and Metabolism
• February 2015

Quantitative NTCP pharmacophore

• European Journal of Pharmaceutical Sciences
• January 2015

NTCP Substrate pharmacophore

• International Journal of Pharmaceutics
• January 2015

Green electronic lab notebook

• January 2015

Topo I inhibitors for TB

• Antimicrobial Agents and Chemotherapy
• December 2014

Rules for licensing data and computational models

• December 2014

pharmacophore for compounds active against Ebola

• F1000Research
• December 2014

Associated challenges with the divergent expansions of public and commercial sources of...

• Journal of Medicinal Chemistry
• December 2014

Antibiotic drug conjugate

• Tuberculosis
• December 2014

pharmacophore for compounds active against Ebola

• F1000Research
• November 2014

Introduction to collection

• F1000Research
• October 2014

Collaboration for rare diseases

• F1000Research
• October 2014

Modeling the decisions of a medicinal chemist

• Journal of Chemical Information and Computer Sciences
• October 2014

gaps in TB research

• Drug Discovery Today
• September 2014

Live Tweeting at Science conferences

• PLoS Computational Biology
• August 2014

Major overhaul of the TB Mobile app and description of ECFP_6/FCFP_6 fingerprints in CD...

• Journal of Cheminformatics
• August 2014

Bigger datasets for TB machine learning

• Journal of Chemical Information and Computer Sciences
• July 2014

2D similarity and steroid hormone immunoassays

• BMC Clinical Pathology
• July 2014

Can drug discovery become more effective using open data and prediction tools?

• Journal of Computer-Aided Molecular Design
• June 2014

Bath salts and molecular similarity

• Journal of Cheminformatics
• May 2014

Predicting the efficiency of chemical compounds against the Tuberculosis bacterium

• Journal of Chemical Information and Computer Sciences
• April 2014

Recommendations for CMT and GAN

• F1000Research
• April 2014

Recommendations for CMT and GAN

• F1000Research
• April 2014

cases studies for CDD software

• April 2014

Recommendations for CMT and GAN

• F1000Research
• April 2014

Recommendations for CMT and GAN

• F1000Research
• April 2014

A TB Topo I inhibitor

• Biochemical and Biophysical Research Communications
• April 2014

Using Open Science Approaches to Find a Cure for Tuberculosis

• Tuberculosis
• March 2014

Computational Toxicology

• Journal of Pharmacological and Toxicological Methods
• March 2014

Bayesian models with IDRI

• Tuberculosis
• March 2014

Champions for rare diseases - an app idea

• Molecular Genetics and Metabolism
• February 2014

Sanfilippo registry

• Orphanet Journal of Rare Diseases
• January 2014

combining datasets for TB machine learning models

• Journal of Chemical Information and Computer Sciences
• November 2013

Roles of rare disease parents / patients in drug discovery

• Drug Discovery Today
• November 2013

Hit to lead and Machine learning

• Pharmaceutical Research
• October 2013

Gaps in neglected disease research

• Pharmaceutical Research
• August 2013

combining TB activity and cytotoxicity data for machine learning

• PLoS ONE
• May 2013

Dispensing processes profoundly influence estimates of biological activity of compounds

• PLoS ONE
• May 2013

Modeling trypanosomal diseases

• April 2013

TB mobile for target prediction

• Journal of Cheminformatics
• March 2013

Sharing precompetitive data and models may accelerate drug discovery

• Drug Discovery Today
• March 2013

Bayesian Models Leveraging Bioactivity and Cytotoxicity Information for Drug Discovery

• Chemistry & Biology
• March 2013

Virtual screening for antimalarials

• Journal of Chemical Information and Computer Sciences
• February 2013

NTCP pharmacophore and bayesian models

• Molecular Pharmaceutics
• February 2013

Using a mobile app to raise awareness of Sanfilippo Syndrome type C

• Molecular Genetics and Metabolism
• February 2013

Novel diaryl ureas with efficacy in a mouse model of malaria

• Bioorganic & Medicinal Chemistry Letters
• February 2013

Transporters on Arachnoid barrier cells

• Drug Metabolism and Disposition
• January 2013

Using Mobile Technologies for Cheminformatics Applications

• Chem-Bio Informatics Journal
• January 2013

Challenges associated with obtaining chemical structures of repurposing candidates from...

• Drug Discovery Today
• January 2013

Using molecular features to generate predictive models for Nuclear Receptors

• Journal of Computational Medicine
• January 2013

Models for TB drug discovery

• January 2013

CDD database overview

• January 2013

How Mobile Devices and Apps for Green Chemistry can bring value to scientists

• ACS Sustainable Chemistry & Engineering
• December 2012

Simple Rules are needed for Licensing Data and Models for Open Drug Discovery

• PLoS Computational Biology
• September 2012

using computational models for transporters

• Clinical Pharmacology & Therapeutics
• September 2012

Can more be done with hERG data? The correlation of hERG block and QT prolongation

• Journal of Pharmacological and Toxicological Methods
• September 2012

Advantages and utility of native human cardiac myocytes in compound screening

• Journal of Pharmacological and Toxicological Methods
• September 2012

Correction to “Identification and Validation of Novel Human Pregnane X Receptor Activat...

• Drug Metabolism and Disposition
• August 2012

Delivering an app on a mobile platform to enable collaboration in open drug discovery

• Molecular Informatics
• August 2012

Using mobile apps for the application of cheminformatics - making it intuitive

• Molecular Informatics
• July 2012

What it will take to ensure that we build high quality public databases of chemical com...

• Drug Discovery Today
• July 2012

Cheminformatics and pathways analysis for Mtb

• Pharmaceutical Research
• April 2012

Experimental and Computational approaches for MATE1 and MATE2-K

• Journal of Pharmacology and Experimental Therapeutics
• March 2012

drug discovery bottlenecks

• Space Resolver 16
• March 2012

drug discovery bottlenecks

• Space Resolver 16
• March 2012

hOCTN2 substrate pharmacophore

• Molecular Pharmaceutics
• February 2012

Predicting drug-drug interactions in vitro and in silico

• February 2012

Software for RNA research

• Pharmaceutical Research
• February 2012

Activation of CiVDR/PXR

• Toxicon
• February 2012

Databases for computational toxicology

• January 2012

in silico models in drug discovery

• January 2012

PXR models

• January 2012

Startegies for rare disease drug discovery

• Orphanet Journal of Rare Diseases
• January 2012

Mobile apps for chemistry

• Drug Discovery Today
• November 2011

Quality of public chemistry databases

• Drug Discovery Today
• September 2011

Business models

• Drug Discovery Today
• August 2011

new uses for old drugs

• Pharmaceutical Research
• May 2011

collaborative technologies for research

• May 2011

Collaborations in chemistry

• May 2011

Standards for Collaborative Computational Technologies

• May 2011

Challenges for collaborative computational technologies

• May 2011

Using the cloud for collaborative drug discovery

• May 2011

repositioning approved drugs

• Drug Discovery Today
• April 2011

TB whole cell models for aerobic activity

• Pharmaceutical Research
• March 2011

evolution of LXR, FXR, VDR, PXR and CAR

• Molecular and Cellular Endocrinology
• March 2011

Computational tools for TB drug discovery

• Trends in Microbiology
• February 2011

Identification of hPXR Modulators via SAR-Based Virtual Screening

• Biophysical Journal
• February 2011

mimicing essential metabolites

• mBio
• February 2011

A hybrid approach to advancing quantitative prediction of tissue distribution of basic ...

• Toxicology and Applied Pharmacology
• January 2011

The evolution of farnesoid X, vitamin D, and pregnane X receptors: insights from the gr...

• BMC Biochemistry
• January 2011

Quantitative Structure Activity Relationship for Inhibition of Human Organic Cation/Car...

• Molecular Pharmaceutics
• December 2010

Identification and Validation of Novel Human Pregnane X Receptor Activators among Presc...

• Drug Metabolism and Disposition
• November 2010

When pharmaceutical companies publish large datasets: an abundance of riches or fool's ...

• Drug Discovery Today
• October 2010

Why we should be vigilant: Drug cytotoxicity observed with in vitro transporter inhibit...

• Biochemical Pharmacology
• October 2010

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

• Drug Metabolism and Disposition
• September 2010

Using Open Source Computational Tools for Predicting Human Metabolic Stability and Addi...

• Drug Metabolism and Disposition
• August 2010

Chemical Space: Missing Pieces in Cheminformatics

• Pharmaceutical Research
• August 2010

Time for Cooperation in Health Economics among the Modelling Community

• PharmacoEconomics
• August 2010

Two farnesoid X receptor alpha isoforms in Japanese medaka (Oryzias latipes) are differ...

• Aquatic Toxicology
• July 2010

Evaluation of Computational Docking to Identify Pregnane X Receptor Agonists in the Tox...

• Environmental Health Perspectives
• June 2010

Evolving molecules using multi-objective optimization: applying to ADME/Tox

• Drug Discovery Today
• June 2010

ChemInform Abstract: Three-Dimensional Quantitative Structure-Permeability Relationship...

• ChemInform
• May 2010

Multiobjective Optimization for Drug Discovery

• April 2010

Systems Biology: Applications in Drug Discovery

• March 2010

Integrated in Silico−in Vitro Strategy for Addressing Cytochrome P450 3A4 Time-Dependen...

• Chemical Research in Toxicology
• March 2010

Troubleshooting computational methods in drug discovery

• Journal of Pharmacological and Toxicological Methods
• March 2010

Reaching Out to Collaborators: Crowdsourcing for Pharmaceutical Research

• Pharmaceutical Research
• January 2010

Examining public datasets of antimalarial “hits” and drugs

• MedChemComm
• January 2010

Precompetitive preclinical ADME/Tox data: set it free on the web to facilitate computat...

• Lab on a Chip
• January 2010

Targeting Drug Transporters – Combining In Silico and In Vitro Approaches to Predict In...

• January 2010

A collaborative database and computational models for tuberculosis drug discovery

• Molecular BioSystems
• January 2010

Analysis and hit filtering of a very large library of compounds screened against Mycoba...

• Molecular BioSystems
• January 2010

Chemical target and pathway toxicity mechanisms defined in primary human cell systems

• Journal of Pharmacological and Toxicological Methods
• January 2010

Challenges Predicting Ligand-Receptor Interactions of Promiscuous Proteins: The Nuclear...

• PLoS Computational Biology
• December 2009

Competitive collaboration in the pharmaceutical and biotechnology industry

• Drug Discovery Today
• December 2009

Drug Transporter Pharmacophores

• October 2009

A Systems Biology View of Drug Transporters

• October 2009

Computer- Aided Decision Making from Drug Discovery to Pharmacoeconomics

• October 2009

Immunoassays for Tricyclic Antidepressants

• October 2009

Computational Models for Drug Inhibition of the Human Apical Sodium-Dependent Bile Acid...

• Molecular Pharmaceutics
• October 2009

Computational mapping tools for drug discovery

• Drug Discovery Today
• August 2009

Predicting Inhibitors of Acetylcholinesterase by Regression and Classification Machine ...

• Pharmaceutical Research
• July 2009

Molecular Similarity Methods for Predicting Cross-Reactivity With Therapeutic Drug Moni...

• Therapeutic Drug Monitoring
• June 2009

Chemoinformatic Methods for Predicting Interference in Drug of Abuse/Toxicology Immunoa...

• Clinical Chemistry
• June 2009

Novel Inhibitors of Human Organic Cation/Carnitine Transporter (hOCTN2) via Computation...

• Pharmaceutical Research
• May 2009

Elucidating the ‘Jekyll and Hyde’ Nature of PXR: The Case for Discovering Antagonists o...

• Pharmaceutical Research
• May 2009

Understanding nuclear receptors using computational methods

• Drug Discovery Today
• May 2009

Using molecular similarity to highlight the challenges of routine immunoassay-based dru...

• BMC Emergency Medicine
• April 2009

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

• Drug Discovery Today
• March 2009

The importance of discerning shape in molecular pharmacology

• Trends in Pharmacological Sciences
• March 2009

The Major Human Pregnane X Receptor (PXR) Splice Variant, PXR.2, Exhibits Significantly...

• Drug Metabolism and Disposition
• February 2009

Hybrid Scoring and Classification Using Shape-Based Approaches to Predict Human PXR Act...

• Biophysical Journal
• February 2009

A Turning Point For Blood–Brain Barrier Modeling

• Pharmaceutical Research
• January 2009

Hybrid Scoring and Classification Approaches to Predict Human Pregnane X Receptor Activ...

• Pharmaceutical Research
• December 2008

Drug Efficacy, Safety, and Biologics Discovery

• December 2008

A retrospective randomized study of asthma control in the US: results of the CHARIOT study

• Current Medical Research and Opinion
• November 2008

Bacterial Peptide Recognition and Immune Activation Facilitated by Human Peptide Transp...

• American Journal of Respiratory Cell and Molecular Biology
• November 2008

Intrinsic Disorder in Nuclear Hormone Receptors

• Journal of Proteome Research
• October 2008

Halogenated ligands and their interactions with amino acids: Implications for structure...

• Journal of Molecular Graphics and Modelling
• September 2008

Machine Learning Methods and Docking for Predicting Human Pregnane X Receptor Activation

• Chemical Research in Toxicology
• July 2008

Computational Discovery of Novel Low Micromolar Human Pregnane X Receptor Antagonists

• Molecular Pharmacology
• June 2008

Molecular Characterization of CYP2B6 Substrates

• Current Drug Metabolism
• June 2008

Shape Signatures: New Descriptors for Predicting Cardiotoxicity In Silico

• Chemical Research in Toxicology
• June 2008

A Comprehensive in Vitro and in Silico Analysis of Antibiotics That Activate Pregnane X...

• Drug Metabolism and Disposition
• May 2008

Ligand specificity and evolution of liver X receptors

• The Journal of Steroid Biochemistry and Molecular Biology
• May 2008

Mammalian Proteome and Toxicant Network Analysis

• April 2008

New Predictive Models for Blood–Brain Barrier Permeability of Drug-like Molecules

• Pharmaceutical Research
• April 2008

Evolution of the bile salt nuclear receptor FXR in vertebrates

• Journal of Lipid Research
• April 2008

Design, Synthesis, Cytoselective Toxicity, Structure–Activity Relationships, and Pharma...

• Journal of Medicinal Chemistry
• March 2008

Combined Computational Metabolite Prediction and Automated Structure-Based Analysis of ...

• Toxicology Mechanisms and Methods
• January 2008

Evolution of pharmacologic specificity in the pregnane X receptor

• BMC Evolutionary Biology
• January 2008

Future directions for drug transporter modelling

• Xenobiotica
• November 2007

Improving the drug selection and development process for combination devices

• Drug Discovery Today
• October 2007

Computational Models to Assign Biopharmaceutics Drug Disposition Classification from Mo...

• Pharmaceutical Research
• September 2007

In silico pharmacology for drug discovery: applications to targets and beyond

• British Journal of Pharmacology
• September 2007

In silico pharmacology for drug discovery: methods for virtual ligand screening and pr...

• British Journal of Pharmacology
• September 2007

CORRECTION TO “THREE-DIMENSIONAL QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP ANALYSIS ...

• Drug Metabolism and Disposition
• June 2007

Human Pregnane X Receptor Antagonists and Agonists Define Molecular Requirements for Di...

• Molecular Pharmacology
• June 2007

Computational Toxicology

• June 2007

Computational Approaches That Predict Metabolic Intermediate Complex Formation with CYP...

• Drug Metabolism and Disposition
• May 2007

Methods for Predicting Human Drug Metabolism

• January 2007

Three-Dimensional Quantitative Structure-Activity Relationship Analysis of Human CYP51 ...

• Drug Metabolism and Disposition
• December 2006

Classification of Metabolites with Kernel-Partial Least Squares (K-PLS)

• Drug Metabolism and Disposition
• December 2006

Pharmacophore-based discovery of ligands for drug transporters

• Advanced Drug Delivery Reviews
• November 2006

Application of data mining approaches to drug delivery

• Advanced Drug Delivery Reviews
• November 2006

Rapid Identification of P-glycoprotein Substrates and Inhibitors

• Drug Metabolism and Disposition
• September 2006

Insights for Human Ether-a-Go-Go-Related Gene Potassium Channel Inhibition Using Recurs...

• Journal of Medicinal Chemistry
• August 2006

Pharmacophores for Human ADME/Tox‐Related Proteins

• July 2006

Computer Applications in Pharmaceutical Research and Development

• June 2006

Computer Methods for Predicting Drug Metabolism

• June 2006

Systems Approaches for Pharmaceutical Research and Development

• June 2006

Effects of Antipsychotic Drugs on Ito, INa, Isus, IK1, and hERG: QT Prolongation, Struc...

• Pharmaceutical Research
• May 2006

Systems-ADME/Tox: Resources and network approaches

• Journal of Pharmacological and Toxicological Methods
• January 2006

• Journal of Pharmacological and Toxicological Methods
• January 2006

Algorithms for network analysis in systems-ADME/Tox using the MetaCore and MetaDrug pla...

• Xenobiotica
• January 2006

A COMBINED APPROACH TO DRUG METABOLISM AND TOXICITY ASSESSMENT

• Drug Metabolism and Disposition
• December 2005

Reengineering the pharmaceutical industry by crash-testing molecules

• Drug Discovery Today
• September 2005

Computational prediction of human drug metabolism

• Expert Opinion on Drug Metabolism & Toxicology
• August 2005

A novel method for generation of signature networks as biomarkers from complex high thr...

• Toxicology Letters
• July 2005

Comprehensive Computational Assessment of ADME Properties Using Mapping Techniques

• Current Drug Discovery Technologies
• June 2005

Comparative Pharmacophore Modeling of Organic Anion Transporting Polypeptides: A Meta-A...

• Journal of Pharmacology and Experimental Therapeutics
• April 2005

In Vitro and Pharmacophore-Based Discovery of Novel hPEPT1 Inhibitors

• Pharmaceutical Research
• April 2005

Techniques: Application of systems biology to absorption, distribution, metabolism, exc...

• Trends in Pharmacological Sciences
• April 2005

Systems Biology: Applications in Drug Discovery

• January 2005

Molecular Determinants of Substrate/Inhibitor Binding to the Human and Rabbit Renal Org...

• Molecular Pharmacology
• January 2005

A NOVEL METHOD FOR VISUALIZING NUCLEAR HORMONE RECEPTOR NETWORKS RELEVANT TO DRUG METAB...

• Drug Metabolism and Disposition
• December 2004

PXR and the regulation of apoA1 and HDL-cholesterol in rodents

• Pharmacological Research
• September 2004

Development of Computational Models for Enzymes, Transporters, Channels, and Receptors ...

• August 2004

QUANTITATIVE STRUCTURE-METABOLISM RELATIONSHIP MODELING OF METABOLIC N-DEALKYLATION REA...

• Drug Metabolism and Disposition
• July 2004

KOHONEN MAPS FOR PREDICTION OF BINDING TO HUMAN CYTOCHROME P450 3A4

• Drug Metabolism and Disposition
• July 2004

Predicting undesirable drug interactions with promiscuous proteins in silico

• Drug Discovery Today
• March 2004

Prediction of Human Drug Metabolizing Enzyme Induction

• Current Drug Metabolism
• October 2003

GENERATION AND VALIDATION OF RAPID COMPUTATIONAL FILTERS FOR CYP2D6 AND CYP3A4

• Drug Metabolism and Disposition
• August 2003

In silico approaches to predicting drug metabolism, toxicology and beyond

• Biochemical Society Transactions
• June 2003

In vitro and pharmacophore insights into CYP3A enzymes

• Trends in Pharmacological Sciences
• April 2003

Influence of Molecular Structure on Substrate Binding to the Human Organic Cation Trans...

• Molecular Pharmacology
• March 2003

Integrating computer-based de novo drug design and multidimensional filtering for desir...

• TARGETS
• December 2002

Three-Dimensional Quantitative Structure Activity Relationship for Cyp2d6 Substrates

• Quantitative Structure-Activity Relationships
• October 2002

Optimizing Higher Throughput Methods to Assess Drug-Drug Interactions for CYP1A2, CYP2C...

• SLAS DISCOVERY Advancing the Science of Drug Discovery
• August 2002

Quantitative Structure Activity Relationships for the Glucuronidation of Simple Phenols...

• Drug Metabolism and Disposition
• June 2002

Three-Dimensional Quantitative Structure-Activity Relationships of Inhibitors of P-Glyc...

• Molecular Pharmacology
• May 2002

Application of Three-Dimensional Quantitative Structure-Activity Relationships of P-Gly...

• Molecular Pharmacology
• May 2002

Three-Dimensional Quantitative Structure-Activity Relationship for Inhibition of Human ...

• Journal of Pharmacology and Experimental Therapeutics
• May 2002

Pharmacophore modeling of cytochromes P450

• Advanced Drug Delivery Reviews
• March 2002

Modeling of active transport systems

• Advanced Drug Delivery Reviews
• March 2002

The PXR crystal structure: the end of the beginning

• Trends in Pharmacological Sciences
• February 2002

STRUCTURAL BIOLOGY AND FUNCTION OF SOLUTE TRANSPORTERS: IMPLICATIONS FOR IDENTIFYING AN...

• Drug Metabolism Reviews
• January 2002

In silico ADME/Tox: the state of the art

• Journal of Molecular Graphics and Modelling
• January 2002

A Pharmacophore for Human Pregnane X Receptor Ligands

• Drug Metabolism and Disposition
• January 2002

• Journal of Computer-Aided Molecular Design
• January 2002

• Pharmaceutical Research
• January 2002

Three-Dimensional Quantitative Structure-Permeability Relationship Analysis for a Serie...

• Journal of Chemical Information and Computer Sciences
• November 2001

Application of in silico approaches to predicting drug–drug interactions

• Journal of Pharmacological and Toxicological Methods
• January 2001

Progress in predicting human ADME parameters in silico

• Journal of Pharmacological and Toxicological Methods
• July 2000

Present and future in vitro approaches for drug metabolism

• Journal of Pharmacological and Toxicological Methods
• July 2000

Characterization of transgenic mouse strains using six human hepatic cytochrome P450 pr...

• Xenobiotica
• January 2000

• Molecular Diversity
• January 2000

Molecular Cloning, Expression, and Characterization of CYP2D17 from Cynomolgus Monkey L...

• Archives of Biochemistry and Biophysics
• December 1999

In Vitro Metabolism

• March 1999

THE ROLE OF CYP2B6 IN HUMAN XENOBIOTIC METABOLISM*

• Drug Metabolism Reviews
• January 1999

Examination of purported probes of human CYP2B6

• Pharmacogenetics
• June 1997

Past, Present, and Future Applications of Precision-Cut Liver Slices for in Vitro Xenob...

• Drug Metabolism Reviews
• January 1996

Chapter 12. Ligand-Based Modeling of Toxicity

Applications of QSAR to Enzymes Involved in Toxicology

Toxicity Pathways and Models: Mining for Potential Side Effects

Pathway Mapping Tools for Analysis of High Content Data

Applications of QSAR Methods to Ion Channels

Future Perspectives of Biological Engineering in Pharmaceutical Research: The Paradigm ...

Novel Applications of Kernel–Partial Least Squares to Modeling a Comprehensive Array of...

Science AMA series: I co-founded two companies focused on rare and neglected diseases, ...

Small molecule bioactivity databases