Dr Sean Ekins
Collaborations in Chemistry
Business / Corporate Professional, Medicine And Medical Sciences
United States
My co-authors include
Dr Carolina Horta Andrade
Dr Charles M Beasley, Jr.
Dr Ellen L Berg
My Publications
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
Nature Precedings
March 2012
drug discovery bottlenecks
Nature Precedings
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