Sean Ekins
Encyclopedia
Sean Ekins is a British pharmacologist and expert in the fields of ADME/Tox, computational toxicology
and cheminformatics
at Collaborations in Chemistry, a division of corporate communications firm Collaborations in Communications. He is also the editor of four books and a book series for John Wiley & Sons
.
, England, on 2 March 1970 to John Ekins and Elsie May Ekins. He grew up in Grimsby
. Ekins attended Edward Street Primary and Middle School followed by Havelock School. Ekins then earned his HND Science (Applied Biology from Nottingham Trent University (formerly Polytechnic, 1988–1991), graduating in 1991, with a sandwich year (1989–1990) at the pharmaceutical company Servier in Fulmer, UK where his interest in drug discovery was established. Ekins then earned his M.Sc. in Clinical Pharmacology (1991–1992) at the University of Aberdeen
with a dissertation entitled “Speculations on the relative roles of cytochrome P450 and flavin containing monooxygenase in the metabolism of S12363” he then earned a Ph.D. in clinical pharmacology, at the University of Aberdeen in 1996, funded by Servier, and wrote a thesis entitled “Maintenance and cryopreservation of xenobiotic metabolism in precision-cut liver slices. Evaluation of an alternative in vitro model to isolated hepatocytes”. During his PhD he developed an interest in predicting drug-drug interactions computationally as an alternative to using animal models.
From 1996-1998 Ekins continued his research as a Postdoc at Eli Lilly and Company
laboratories characterizing the little known CYP2B6
and applied computational methods to this enzyme. He collected drug-drug interaction Ki data for other P450s and generated pharmacophores. He created test sets to test the models, that were ultimately published. He published seminal ideas on how such models could be used to profile libraries of compounds for predicted drug-drug interactions.
In late 1998 Ekins joined Pfizer
and continued his interest in predicting drug-drug interactions and ADME properties. In 1999 he moved to Lilly to build a predictive ADME/Tox group. Between 1999 and late 2001 he generated pharmacophores and statistical models for various proteins including P-glycoprotein
, PXR and enzymes.
In December 2001 he started work for a start-up company, Concurrent Pharmaceuticals (now Vitae Pharmaceuticals) as the Associate Director, Computational Drug Discovery. He was responsible for developing computational models for ADME/Tox and targets of interest. During this time he developed an interest in the polypharmacology of ADME/Tox proteins. In 2004 he joined GeneGo (now owned by Thomson Reuters
) as Vice President, Computational Biology and developed the MetaDrug product (patent pending).
In 2005 he earned his D.Sc. in Science from the University of Aberdeen with a thesis entitled “Computational and in vitro models for predicting drug interactions in humans”.
Since 2006 Ekins has consulted for several companies including on pharmacoeconomics and performing research on Tuberculosis
Drug Discovery for Collaborative Drug Discovery
.
Ekins has also carried out independent research and collaborative research on topics including pharmacophores for drug transporters, cheminformatics for predicting immunoassay cross reactivity, models for studying nuclear receptor-ligand co-evolution, computational models for PXR agonists and antagonists as well as analyses of large datasets and crowdsourcing data.
1. the long overdue need for making preclinical ADME/Tox data precompetitive
2. how crowdsourcing
could be used in the pharmaceutical industry
3. how computational models for pharmacoeconomics
could be shared by the scientific community
4. what tools are still needed in cheminformatics and how methods for model sharing will be important
5. How pharmaceutical companies could use open source molecular descriptors and algorithms which would facilitate computational model sharing with the academic and neglected disease community
This work is important because it is the first time that anyone has proposed a broad array of approaches to make preclinical and postmarketing data and models available as well as demonstrate the feasibility of such approaches. Ekins has served on the advisory group for ChemSpider
and provided an array of pharmaceutical data sets to the database to make it available to the community.
, (funded by the Bill and Melinda Gates Foundation) he analyzed data provided to the public domain by the pharmaceutical industry. Specifically this was malaria
screening data from GSK
for over 13,000 compounds. As a result of this work an important caution was provided to the scientific community in accepting such data at face value. These data were compared to other malaria and tuberculosis data.
In addition he has provided analyses of very large libraries of tuberculosis data which highlight important physicochemical properties,.
Ekins has highlighted gaps in TB research, specifically in how cheminformatics and other computational tools could be integrated to improve efficiency and provided examples of how computational methods can be used to assist in screening for compounds active against TB
In February 2011 Ekins began participating in the MM4TB project as part of Collaborative Drug Discovery lead by Professor Stewart Cole.
called Science Mobile Applications launched June 21 2011. Initially this grew out of a desire to track chemistry Apps (for a paper submitted) and then Apps for science in the chemistry classroom .
Collaborative Computational Technologies for Biomedical Research (2011) All the books have an underlying connection with computational technologies and their application for pharmaceutical R & D.
Ekins is the Editor of Expert Reviews for the journal Pharmaceutical Research , a Springer
Journal. He solicits reviews, commentaries and perspectives for the field of pharmaceutical research. He is on the editorial board for Drug Metabolism and Disposition , Journal of Pharmacological and Toxicological Methods, Mutation Research - Reviews , and Drug Discovery Today
Toxicology
Toxicology is a branch of biology, chemistry, and medicine concerned with the study of the adverse effects of chemicals on living organisms...
and cheminformatics
Cheminformatics
Cheminformatics is the use of computer and informational techniques, applied to a range of problems in the field of chemistry. These in silico techniques are used in pharmaceutical companies in the process of drug discovery...
at Collaborations in Chemistry, a division of corporate communications firm Collaborations in Communications. He is also the editor of four books and a book series for John Wiley & Sons
John Wiley & Sons
John Wiley & Sons, Inc., also referred to as Wiley, is a global publishing company that specializes in academic publishing and markets its products to professionals and consumers, students and instructors in higher education, and researchers and practitioners in scientific, technical, medical, and...
.
Biography
Sean Ekins was born in CleethorpesCleethorpes
Cleethorpes is a town and unparished area in North East Lincolnshire, England, situated on the estuary of the Humber. It has a population of 31,853 and is a seaside resort.- History :...
, England, on 2 March 1970 to John Ekins and Elsie May Ekins. He grew up in Grimsby
Grimsby
Grimsby is a seaport on the Humber Estuary in Lincolnshire, England. It has been the administrative centre of the unitary authority area of North East Lincolnshire since 1996...
. Ekins attended Edward Street Primary and Middle School followed by Havelock School. Ekins then earned his HND Science (Applied Biology from Nottingham Trent University (formerly Polytechnic, 1988–1991), graduating in 1991, with a sandwich year (1989–1990) at the pharmaceutical company Servier in Fulmer, UK where his interest in drug discovery was established. Ekins then earned his M.Sc. in Clinical Pharmacology (1991–1992) at the University of Aberdeen
University of Aberdeen
The University of Aberdeen, an ancient university founded in 1495, in Aberdeen, Scotland, is a British university. It is the third oldest university in Scotland, and the fifth oldest in the United Kingdom and wider English-speaking world...
with a dissertation entitled “Speculations on the relative roles of cytochrome P450 and flavin containing monooxygenase in the metabolism of S12363” he then earned a Ph.D. in clinical pharmacology, at the University of Aberdeen in 1996, funded by Servier, and wrote a thesis entitled “Maintenance and cryopreservation of xenobiotic metabolism in precision-cut liver slices. Evaluation of an alternative in vitro model to isolated hepatocytes”. During his PhD he developed an interest in predicting drug-drug interactions computationally as an alternative to using animal models.
From 1996-1998 Ekins continued his research as a Postdoc at Eli Lilly and Company
Eli Lilly and Company
Eli Lilly and Company is a global pharmaceutical company. Eli Lilly's global headquarters is located in Indianapolis, Indiana, in the United States...
laboratories characterizing the little known CYP2B6
CYP2B6
Cytochrome P450 2B6 is an enzyme that in humans is encoded by the CYP2B6 gene. CYP2B6 is a member of the Cytochrome P450 group of enzymes. Along with CYP2A6, it is involved with metabolizing nicotine, along with many other substances.- Function :...
and applied computational methods to this enzyme. He collected drug-drug interaction Ki data for other P450s and generated pharmacophores. He created test sets to test the models, that were ultimately published. He published seminal ideas on how such models could be used to profile libraries of compounds for predicted drug-drug interactions.
In late 1998 Ekins joined Pfizer
Pfizer
Pfizer, Inc. is an American multinational pharmaceutical corporation. The company is based in New York City, New York with its research headquarters in Groton, Connecticut, United States...
and continued his interest in predicting drug-drug interactions and ADME properties. In 1999 he moved to Lilly to build a predictive ADME/Tox group. Between 1999 and late 2001 he generated pharmacophores and statistical models for various proteins including P-glycoprotein
P-glycoprotein
P-glycoprotein 1 also known as multidrug resistance protein 1 or ATP-binding cassette sub-family B member 1 or cluster of differentiation 243 is a glycoprotein that in humans is encoded by the ABCB1 gene...
, PXR and enzymes.
In December 2001 he started work for a start-up company, Concurrent Pharmaceuticals (now Vitae Pharmaceuticals) as the Associate Director, Computational Drug Discovery. He was responsible for developing computational models for ADME/Tox and targets of interest. During this time he developed an interest in the polypharmacology of ADME/Tox proteins. In 2004 he joined GeneGo (now owned by Thomson Reuters
Thomson Reuters
Thomson Reuters Corporation is a provider of information for the world's businesses and professionals and is created by the Thomson Corporation's purchase of Reuters Group on 17 April 2008. Thomson Reuters is headquartered at 3 Times Square, New York City, USA...
) as Vice President, Computational Biology and developed the MetaDrug product (patent pending).
In 2005 he earned his D.Sc. in Science from the University of Aberdeen with a thesis entitled “Computational and in vitro models for predicting drug interactions in humans”.
Since 2006 Ekins has consulted for several companies including on pharmacoeconomics and performing research on Tuberculosis
Tuberculosis
Tuberculosis, MTB, or TB is a common, and in many cases lethal, infectious disease caused by various strains of mycobacteria, usually Mycobacterium tuberculosis. Tuberculosis usually attacks the lungs but can also affect other parts of the body...
Drug Discovery for Collaborative Drug Discovery
Collaborative Drug Discovery
Collaborative Drug Discovery is a software company founded in 2004 as a spin-out of Eli Lilly by Barry Bunin, PhD. CDD offers a web-based database solution for managing drug discovery data, primarily around small molecules and associated bio-assay data....
.
Ekins has also carried out independent research and collaborative research on topics including pharmacophores for drug transporters, cheminformatics for predicting immunoassay cross reactivity, models for studying nuclear receptor-ligand co-evolution, computational models for PXR agonists and antagonists as well as analyses of large datasets and crowdsourcing data.
Making Pharmaceutical Data Open
In 2010 Sean Ekins was the co-author on seminal papers around data sharing and making pharmaceutical data more open that suggest:1. the long overdue need for making preclinical ADME/Tox data precompetitive
2. how crowdsourcing
Crowdsourcing
Crowdsourcing is the act of sourcing tasks traditionally performed by specific individuals to a group of people or community through an open call....
could be used in the pharmaceutical industry
3. how computational models for pharmacoeconomics
Pharmacoeconomics
Pharmacoeconomics refers to the scientific discipline that compares the value of one pharmaceutical drug or drug therapy to another. It is a sub-discipline of health economics. A pharmacoeconomic study evaluates the cost and effects of a pharmaceutical product...
could be shared by the scientific community
4. what tools are still needed in cheminformatics and how methods for model sharing will be important
5. How pharmaceutical companies could use open source molecular descriptors and algorithms which would facilitate computational model sharing with the academic and neglected disease community
This work is important because it is the first time that anyone has proposed a broad array of approaches to make preclinical and postmarketing data and models available as well as demonstrate the feasibility of such approaches. Ekins has served on the advisory group for ChemSpider
ChemSpider
ChemsSpider is a free chemical database, owned by the Royal Society of Chemistry.-Database:The database contains more than 26 million unique molecules from over 400 data sources including those listed below.* A-L: EPA DSSTox, U.S...
and provided an array of pharmaceutical data sets to the database to make it available to the community.
Tuberculosis and Malaria Research
While working for Collaborative Drug DiscoveryCollaborative Drug Discovery
Collaborative Drug Discovery is a software company founded in 2004 as a spin-out of Eli Lilly by Barry Bunin, PhD. CDD offers a web-based database solution for managing drug discovery data, primarily around small molecules and associated bio-assay data....
, (funded by the Bill and Melinda Gates Foundation) he analyzed data provided to the public domain by the pharmaceutical industry. Specifically this was malaria
Malaria
Malaria is a mosquito-borne infectious disease of humans and other animals caused by eukaryotic protists of the genus Plasmodium. The disease results from the multiplication of Plasmodium parasites within red blood cells, causing symptoms that typically include fever and headache, in severe cases...
screening data from GSK
GSK
GSK could refer to:* Get Started Kit * GlaxoSmithKline , a multinational pharmaceutical corporation* Global Security Kit, a cryptographic programming library by IBM* GSK-3, a protein kinase...
for over 13,000 compounds. As a result of this work an important caution was provided to the scientific community in accepting such data at face value. These data were compared to other malaria and tuberculosis data.
In addition he has provided analyses of very large libraries of tuberculosis data which highlight important physicochemical properties,.
Ekins has highlighted gaps in TB research, specifically in how cheminformatics and other computational tools could be integrated to improve efficiency and provided examples of how computational methods can be used to assist in screening for compounds active against TB
In February 2011 Ekins began participating in the MM4TB project as part of Collaborative Drug Discovery lead by Professor Stewart Cole.
Science Mobile Applications
Ekins co-developed a Wiki with Antony John WilliamsAntony John Williams
Antony John Williams, is a British chemist and expert in the fields of both nuclear magnetic resonance spectroscopy and cheminformatics at the Royal Society of Chemistry. He is the founder of the ChemSpider website that was purchased by the Royal Society of Chemistry in May 2009...
called Science Mobile Applications launched June 21 2011. Initially this grew out of a desire to track chemistry Apps (for a paper submitted) and then Apps for science in the chemistry classroom .
Database quality
Using their respective blogs, Ekins and Antony Williams alerted the scientific community within days of the release of the NCGC NPC browser that there were significant errors in molecule structures. These observations were later published as an editorial in Drug Discovery Today .Editorships
Ekins has edited or co-edited 4 books for Wiley including: Computer Applications in Pharmaceutical Research and Development (2006), Computational Toxicology: Risk Assessment For Pharmaceutical and Environmental Chemicals(1007), Drug Efficacy, Safety, and Biologics Discovery(2009) andCollaborative Computational Technologies for Biomedical Research (2011) All the books have an underlying connection with computational technologies and their application for pharmaceutical R & D.
Ekins is the Editor of Expert Reviews for the journal Pharmaceutical Research , a Springer
Springer
Springer is the name of several places in the United States:* Springer, New Mexico* Springer, Oklahoma* Springer Mountain, southern terminus of the Appalachian TrailSpringer may also refer to:* In cattle, a cow or heifer near to calving...
Journal. He solicits reviews, commentaries and perspectives for the field of pharmaceutical research. He is on the editorial board for Drug Metabolism and Disposition , Journal of Pharmacological and Toxicological Methods, Mutation Research - Reviews , and Drug Discovery Today