IUPHAR/MMV Guide to Malaria Pharmacology - BioMalPar XV

Guide to PHARMACOLOGY

Poster on the IUPHAR/MMV Guide to Malaria Pharmacology presented by Dr. Jane F. Armstrong at the EMBL BioMalPar XV: Pathology of the Malaria Parasite, EMBL Heidelberg, Germany May 2019

J. F. Armstrong1, S. D. Harding1, E. Faccenda1, A. J. Pawson1 , C. Southan1, J. L. Sharman-Soares1,2, B. Campo3, F. J. Gamo3,4, S. A.
Ward5, S.P.H. Alexander6, A.P. Davenport7, M. Spedding8, J. A. Davies1.
1Centre for Discovery Brain Sciences, Deanery of Biomedical Sciences, University of Edinburgh, UK. 2Novo Nordisk Research Centre, Novo Nordisk Ltd., Oxford, UK. 3 Medicines for Malaria Venture, ICC, 20 Route de Pré-
Bois, PO Box 1826, 1215, Geneva, Switzerland. 4Tres Cantos Medicines Development Campus-Diseases of the Developing World, GlaxoSmithKline, Tres Cantos, 28760, Madrid, Spain. 5Centre for Drugs and Diagnostic
Research, Liverpool School of Tropical Medicine, UK. 6School of Life Sciences, University of Nottingham Medical School, UK. 7Experimental Medicine and Immunotherapeutics, University of Cambridge, UK. 8Spedding
Research Solutions SAS, Le Vésinet 78110, France.
The IUPHAR/MMV Guide to MALARIA PHARMACOLOGY:
a new, expertly curated resource capturing antimalarial
compounds and their Plasmodium targets
Supported by:
Beta-release 2.0 available at:
www.guidetomalariapharmacology.org
References
1. World Malaria Report 2018, www.who.int/malaria/publications/world-malaria-report-2018/en/
2. MMV-supported projects, www.mmv.org/research-development/mmv-supported-projects
3. Harding SD, et al. (2018), Nucl. Acids Res. 46 (Issue D1): D1091-D1106, PMID: 29149325
4. GtoMPdb Expert Advisors, www.guidetomalariapharmacology.org/malaria/gtmpAbout.jsp#contributors
5. Southan C, et al. (2018), ACS Omega 3(7), PMID: 30087946
Conclusions
• Guided by a committee of scientific experts, information on antimalarial
compounds and their Plasmodium molecular targets has been added to
our existing database
• A new purpose-built portal has been developed giving open and optimized
access to the antimalarial data in our database
• This initiative will provide the malaria research community with lead
structures, target sequences and efficacy data integrated from disparate
global R&D efforts
GtoMPdb Portal
Key Features
• Provides a unique access point to the
antimalarial information in our expert-curated
database
• Designed in consultation with malaria
researchers to provide tailored routes into
browsing the antimalarial data
• New customised views of the data have been
developed that include parasite lifecycle stage
and target species activity (example pages are
shown on right)
Targets Ligands
Target
Species
Lifecycle
Stages
Introduction
Malaria is a major global health challenge with a disproportionate impact on resource-limited countries. In 2017, there were an estimated 219 million cases of
the disease leading to 435,000 deaths worldwide, with over 90% of these cases occurring in the WHO Africa Region1. In the last decade there has been a
dramatic improvement in the drug discovery pipeline for antimalarial medicines leading to an expansion of the global portfolio2. New medicines are however
urgently needed to combat increasing resistance to existing therapies.
To foster innovation, it is crucial that results from drug discovery programmes and the scientific literature are evaluated and curated by experts in a single
database. The IUPHAR/BPS Guide to Pharmacology (GtoPdb) has focused hitherto on the pharmacology and immunopharmacology associated with human
non-infectious diseases3. We have recently been funded by Medicines for Malaria Venture (MMV), a non-profit organization, to curate antimalarial compounds
and their Plasmodium molecular targets and to provide a new portal to the existing GtoPdb that is optimized for the malaria research community.
The new resource, the IUPHAR/MMV Guide to Malaria Pharmacology (GtoMPdb), is freely available, richly annotated and will be regularly updated.
GtoMPdb Data
The latest database release (version 2019.2, 28th March 2019) contains:
• 25 Plasmodium molecular targets
• 57 ligands tagged as antimalarial
All data are manually curated from the primary literature with guidance from
our committee of scientific advisors4. Using our existing curation process5
we are able to resolve most published chemical structures to PubChem
entries but some are found to be novel. We also assign UniProt IDs to
evidence-supported Plasmodium target proteins. We submit all our
curated antimalarial compounds, that include approved drugs, clinical
candidates and research leads, to PubChem where they acquire GtoPdb-
specific Substance Identifiers (SIDs). These currently merge into 57
Compound Identifiers (CIDs) that are fully searchable in PubChem.
Of these:
• 42 have active results in PubChem Bioassay
• 48 have patent-extraction matches
• 46 have vendor matches
• 19 are approved drugs
• Our SID entries are linked to 146 PubMed papers
to provide tailored routes into browsing
the antimalarial data.
to provide tailored routes into browsing the antimalarial
data.
In addition, a new “whole organism” assay type has
been introduced to capture data from the whole cell
assays used routinely in antimalarial drug discovery.
Ligand Summary Page
To fully describe the activity and
target interactions of antimalarial
compounds we include parasite
lifecycle activity and details of
the Plasmodium species and
isolate strain used during in vitro
screening
A new whole organism assay
type has been introduced to
capture data from the whole
cell assays used routinely in
antimalarial drug discovery
A new Malaria tab
provides additional
curator comments

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IUPHAR/MMV Guide to Malaria Pharmacology - BioMalPar XV

  • 1. J. F. Armstrong1, S. D. Harding1, E. Faccenda1, A. J. Pawson1 , C. Southan1, J. L. Sharman-Soares1,2, B. Campo3, F. J. Gamo3,4, S. A. Ward5, S.P.H. Alexander6, A.P. Davenport7, M. Spedding8, J. A. Davies1. 1Centre for Discovery Brain Sciences, Deanery of Biomedical Sciences, University of Edinburgh, UK. 2Novo Nordisk Research Centre, Novo Nordisk Ltd., Oxford, UK. 3 Medicines for Malaria Venture, ICC, 20 Route de Pré- Bois, PO Box 1826, 1215, Geneva, Switzerland. 4Tres Cantos Medicines Development Campus-Diseases of the Developing World, GlaxoSmithKline, Tres Cantos, 28760, Madrid, Spain. 5Centre for Drugs and Diagnostic Research, Liverpool School of Tropical Medicine, UK. 6School of Life Sciences, University of Nottingham Medical School, UK. 7Experimental Medicine and Immunotherapeutics, University of Cambridge, UK. 8Spedding Research Solutions SAS, Le Vésinet 78110, France. The IUPHAR/MMV Guide to MALARIA PHARMACOLOGY: a new, expertly curated resource capturing antimalarial compounds and their Plasmodium targets Supported by: Beta-release 2.0 available at: www.guidetomalariapharmacology.org References 1. World Malaria Report 2018, www.who.int/malaria/publications/world-malaria-report-2018/en/ 2. MMV-supported projects, www.mmv.org/research-development/mmv-supported-projects 3. Harding SD, et al. (2018), Nucl. Acids Res. 46 (Issue D1): D1091-D1106, PMID: 29149325 4. GtoMPdb Expert Advisors, www.guidetomalariapharmacology.org/malaria/gtmpAbout.jsp#contributors 5. Southan C, et al. (2018), ACS Omega 3(7), PMID: 30087946 Conclusions • Guided by a committee of scientific experts, information on antimalarial compounds and their Plasmodium molecular targets has been added to our existing database • A new purpose-built portal has been developed giving open and optimized access to the antimalarial data in our database • This initiative will provide the malaria research community with lead structures, target sequences and efficacy data integrated from disparate global R&D efforts GtoMPdb Portal Key Features • Provides a unique access point to the antimalarial information in our expert-curated database • Designed in consultation with malaria researchers to provide tailored routes into browsing the antimalarial data • New customised views of the data have been developed that include parasite lifecycle stage and target species activity (example pages are shown on right) Targets Ligands Target Species Lifecycle Stages Introduction Malaria is a major global health challenge with a disproportionate impact on resource-limited countries. In 2017, there were an estimated 219 million cases of the disease leading to 435,000 deaths worldwide, with over 90% of these cases occurring in the WHO Africa Region1. In the last decade there has been a dramatic improvement in the drug discovery pipeline for antimalarial medicines leading to an expansion of the global portfolio2. New medicines are however urgently needed to combat increasing resistance to existing therapies. To foster innovation, it is crucial that results from drug discovery programmes and the scientific literature are evaluated and curated by experts in a single database. The IUPHAR/BPS Guide to Pharmacology (GtoPdb) has focused hitherto on the pharmacology and immunopharmacology associated with human non-infectious diseases3. We have recently been funded by Medicines for Malaria Venture (MMV), a non-profit organization, to curate antimalarial compounds and their Plasmodium molecular targets and to provide a new portal to the existing GtoPdb that is optimized for the malaria research community. The new resource, the IUPHAR/MMV Guide to Malaria Pharmacology (GtoMPdb), is freely available, richly annotated and will be regularly updated. GtoMPdb Data The latest database release (version 2019.2, 28th March 2019) contains: • 25 Plasmodium molecular targets • 57 ligands tagged as antimalarial All data are manually curated from the primary literature with guidance from our committee of scientific advisors4. Using our existing curation process5 we are able to resolve most published chemical structures to PubChem entries but some are found to be novel. We also assign UniProt IDs to evidence-supported Plasmodium target proteins. We submit all our curated antimalarial compounds, that include approved drugs, clinical candidates and research leads, to PubChem where they acquire GtoPdb- specific Substance Identifiers (SIDs). These currently merge into 57 Compound Identifiers (CIDs) that are fully searchable in PubChem. Of these: • 42 have active results in PubChem Bioassay • 48 have patent-extraction matches • 46 have vendor matches • 19 are approved drugs • Our SID entries are linked to 146 PubMed papers to provide tailored routes into browsing the antimalarial data. to provide tailored routes into browsing the antimalarial data. In addition, a new “whole organism” assay type has been introduced to capture data from the whole cell assays used routinely in antimalarial drug discovery. Ligand Summary Page To fully describe the activity and target interactions of antimalarial compounds we include parasite lifecycle activity and details of the Plasmodium species and isolate strain used during in vitro screening A new whole organism assay type has been introduced to capture data from the whole cell assays used routinely in antimalarial drug discovery A new Malaria tab provides additional curator comments