title: Open Source Drug Discovery with the Malaria Box Compound Collection for Neglected Diseases and Beyond.
abstract: A major cause of the paucity of new starting points for drug discovery is the lack of interaction between academia and industry. Much of the global resource in biology is present in universities, whereas the focus of medicinal chemistry is still largely within industry. Open source drug discovery, with sharing of information, is clearly a first step towards overcoming this gap. But the interface could especially be bridged through a scale-up of open sharing of physical compounds, which would accelerate the finding of new starting points for drug discovery. The Medicines for Malaria Venture Malaria Box is a collection of over 400 compounds representing families of structures identified in phenotypic screens of pharmaceutical and academic libraries against the Plasmodium falciparum malaria parasite. The set has now been distributed to almost 200 research groups globally in the last two years, with the only stipulation that information from the screens is deposited in the public domain. This paper reports for the first time on 236 screens that have been carried out against the Malaria Box and compares these results with 55 assays that were previously published, in a format that allows a meta-analysis of the combined dataset. The combined biochemical and cellular assays presented here suggest mechanisms of action for 135 (34%) of the compounds active in killing multiple life-cycle stages of the malaria parasite, including asexual blood, liver, gametocyte, gametes and insect ookinete stages. In addition, many compounds demonstrated activity against other pathogens, showing hits in assays with 16 protozoa, 7 helminths, 9 bacterial and mycobacterial species, the dengue fever mosquito vector, and the NCI60 human cancer cell line panel of 60 human tumor cell lines. Toxicological, pharmacokinetic and metabolic properties were collected on all the compounds, assisting in the selection of the most promising candidates for murine proof-of-concept experiments and medicinal chemistry programs. The data for all of these assays are presented and analyzed to show how outstanding leads for many indications can be selected. These results reveal the immense potential for translating the dispersed expertise in biological assays involving human pathogens into drug discovery starting points, by providing open access to new families of molecules, and emphasize how a small additional investment made to help acquire and distribute compounds, and sharing the data, can catalyze drug discovery for dozens of different indications. Another lesson is that when multiple screens from different groups are run on the same library, results can be integrated quickly to select the most valuable starting points for subsequent medicinal chemistry efforts.
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authors.affiliation: Center for Global Health and Infectious Diseases Research, Department of Global Health, University of South Florida, Tampa, Florida, United States of America.
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authors.affiliation: BBD BioPhenix SL-BIOBIDE, Donostia, Gipuzkoa, Spain.
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authors.lastname: Quevedo
authors.affiliation: Eskitis Institute for Drug Discovery, Griffith University, Nathan, QLD, Australia.
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authors.initials: RJ
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authors.affiliation: Center for Global Health and Infectious Diseases Research, Department of Global Health, University of South Florida, Tampa, Florida, United States of America.
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authors.affiliation: National Research Center for Protozoan Diseases, Obihiro University of Agriculture and Veterinary Medicine, Obihiro, Hokkaido, Japan.|Department of Internal Medicine and Infectious Diseases, Faculty of Veterinary Medicine, Mansoura University, Mansoura City, Egypt.
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authors.affiliation: Department of Life Sciences, Imperial College London, London, England, United Kingdom.
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authors.affiliation: Department of Biochemistry and Stanford Genome Technology Center, Stanford University, Palo Alto, Calilfornia, United States of America.
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authors.affiliation: Departamento de Bioquímica e Imunologia, Instituto de Ciências Biológicas, Universidade Federal de Minas Gerais, Belo Horizonte, Minas Gerais, Brazil.
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authors.affiliation: Department of Biochemistry and Molecular Biology and Huck Center for Malaria Research, Pennsylvania State University, University Park, Pennsylvania, United States of America.
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authors.affiliation: Department of Biochemistry and Molecular Biology and Johns Hopkins Malaria Research Institute, Johns Hopkins Bloomberg School of Public Health, Baltimore, Maryland, Untied States of America.|Laboratoire de Chimie Moléculaire, CNRS,-UMR 7509, COB-IRJBD, Mulhouse Cedex, France.
authors.forename: Natalie G
authors.initials: NG
authors.lastname: Robinett
authors.affiliation: Department of Biochemistry and Stanford Genome Technology Center, Stanford University, Palo Alto, Calilfornia, United States of America.
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authors.affiliation: The Jenner Institute, University of Oxford, Oxford, England, United Kingdom.
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authors.affiliation: Department of Chemistry, University of Capetown, Capetown, South Africa.
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authors.affiliation: H. Feinstone Department of Molecular Microbiology and Immunology, Johns Hopkins School of Public Health, Baltimore, Maryland, United States of America.
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authors.initials: DJ
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authors.affiliation: Molecular, Cell and Developmental Biology, University of California, Santa Cruz, Santa Cruz, California, United States of America.
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authors.affiliation: Department of Synthetic Biology and Bioenergy, J. Craig Venter Institute, La Jolla, California, United States of America.
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authors.initials: LR
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authors.affiliation: Biosciences Unit, Council for Scientific and Industrial Research, Pretoria, South Africa.
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authors.affiliation: Broad Institute, Cambridge, Massachusetts, United States of America.
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authors.affiliation: Eskitis Institute for Drug Discovery, Griffith University, Nathan, QLD, Australia.|School of Natural Sciences, Griffith University, Nathan, Queensland, Australia.
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authors.initials: KF
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authors.affiliation: Tropical Parasitic Diseases Unit, Northwick Park Institute for Medical Research, Harrow, Middlesex, England, United Kingdom.
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authors.initials: N
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authors.affiliation: Medicines for Malaria Venture, Geneva, Switzerland.
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authors.affiliation: Medicines for Malaria Venture, Geneva, Switzerland.
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authors.affiliation: Medicines for Malaria Venture, Geneva, Switzerland.
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authors.affiliation: Medicines for Malaria Venture, Geneva, Switzerland.
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authors.affiliation: Medicines for Malaria Venture, Geneva, Switzerland.
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authors.initials: T
authors.lastname: Spangenberg
authors.affiliation: Medicines for Malaria Venture, Geneva, Switzerland.
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mesh_terms: D000962:Antimalarials / Q000627:therapeutic use*; D066264:Datasets as Topic; D055808:Drug Discovery / Q000379:methods*; D004353:Drug Evaluation, Preclinical; D006801:Humans; D008288:Malaria / Q000188:drug therapy*; D058069:Neglected Diseases / Q000188:drug therapy*; D054852:Small Molecule Libraries
chemical_list: D000962:Antimalarials; D054852:Small Molecule Libraries