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Open Source Drug Discovery with the Malaria Box Compound Collection for Neglected Diseases and Beyond
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نویسنده
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van voorhis w.c. ,adams j.h. ,adelfio r. ,ahyong v. ,akabas m.h. ,alano p. ,alday a. ,alemán resto y. ,alsibaee a. ,alzualde a. ,andrews k.t. ,avery s.v. ,avery v.m. ,ayong l. ,baker m. ,baker s. ,ben mamoun c. ,bhatia s. ,bickle q. ,bounaadja l. ,bowling t. ,bosch j. ,boucher l.e. ,boyom f.f. ,brea j. ,brennan m. ,burton a. ,caffrey c.r. ,camarda g. ,carrasquilla m. ,carter d. ,belen cassera m. ,chih-chien cheng k. ,chindaudomsate w. ,chubb a. ,colon b.l. ,colón-lópez d.d. ,corbett y. ,crowther g.j. ,cowan n. ,d’alessandro s. ,le dang n. ,delves m. ,derisi j.l. ,du a.y. ,duffy s. ,abd el-salam el-sayed s. ,ferdig m.t. ,fernández robledo j.a. ,fidock d.a. ,florent i. ,fokou p.v.t. ,galstian a. ,gamo f.j. ,gokool s. ,gold b. ,golub t. ,goldgof g.m. ,guha r. ,guiguemde w.a. ,gural n. ,guy r.k. ,hansen m.a.e. ,hanson k.k. ,hemphill a. ,hooft van huijsduijnen r. ,horii t. ,horrocks p. ,hughes t.b. ,huston c. ,igarashi i. ,ingram-sieber k. ,itoe m.a. ,jadhav a. ,naranuntarat jensen a. ,jensen l.t. ,jiang r.h.y. ,kaiser a. ,keiser j. ,ketas t. ,kicka s. ,kim s. ,kirk k. ,kumar v.p. ,kyle d.e. ,lafuente m.j. ,landfear s. ,lee n. ,lee s. ,lehane a.m. ,li f. ,little d. ,liu l. ,llinás m. ,loza m.i. ,lubar a. ,lucantoni l. ,lucet i. ,maes l. ,mancama d. ,mansour n.r. ,march s. ,mcgowan s. ,medina vera i. ,meister s. ,mercer l. ,mestres j. ,mfopa a.n. ,misra r.n. ,moon s. ,moore j.p. ,morais rodrigues da costa f. ,müller j. ,muriana a. ,nakazawa hewitt s. ,nare b. ,nathan c. ,narraidoo n. ,nawaratna s. ,ojo k.k. ,ortiz d. ,panic g. ,papadatos g. ,parapini s. ,patra k. ,pham n. ,prats s. ,plouffe d.m. ,poulsen s.-a. ,pradhan a. ,quevedo c. ,quinn r.j. ,rice c.a. ,rizk m.a. ,ruecker a. ,st. onge r. ,salgado ferreira r. ,samra j. ,robinett n.g. ,schlecht u. ,schmitt m. ,silva villela f. ,silvestrini f. ,sinden r. ,smith d.a. ,soldati t. ,spitzmüller a. ,stamm s.m. ,sullivan d.j. ,sullivan w. ,suresh s. ,suzuki b.m. ,suzuki y. ,swamidass s.j. ,taramelli d. ,tchokouaha l.r.y. ,theron a. ,thomas d. ,tonissen k.f. ,townson s. ,tripathi a.k. ,trofimov v. ,udenze k.o. ,ullah i. ,vallieres c. ,vigil e. ,vinetz j.m. ,voong vinh p. ,vu h. ,watanabe n.-a. ,weatherby k. ,white p.m. ,wilks a.f. ,winzeler e.a. ,wojcik e. ,wree m. ,wu w. ,yokoyama n. ,zollo p.h.a. ,abla n. ,blasco b. ,burrows j. ,laleu b. ,leroy d. ,spangenberg t. ,wells t. ,willis p.a.
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منبع
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plos pathogens - 2016 - دوره : 12 - شماره : 7
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چکیده
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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. © 2016 public library of science. all rights reserved.
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آدرس
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departments of medicine,microbiology,and global health,center for emerging and re-emerging infectious diseases (cerid) university of washington,seattle,wa, United States, center for global health and infectious diseases research,department of global health,university of south florida,tampa,fl, United States, medical parasitology and infection biology,swiss tropical and public health institute,basel,switzerland,university of basel,basel, Switzerland, howard hughes medical institute,department of biochemistry and biophysics,university of california,san francisco,ca, United States, departments of physiology & biophysics,neuroscience and medicine,albert einstein college of medicine,new york,ny, United States, dipartimento malattie infettive,parassitarie ed immunomediate istituto superiore di sanità,roma, Italy, bbd biophenix sl–biobide,donostia,gipuzkoa, Spain, bigelow laboratory for ocean sciences,east boothbay,maine, United States, molecular and cellular therapeutics,royal college of surgeons in ireland,dublin, Ireland, bbd biophenix sl–biobide,donostia,gipuzkoa, Spain, eskitis institute for drug discovery,griffith university,nathan,qld,australia,qimr berghofer medical research institute herston,brisbane, Australia, school of life sciences,university of nottingham,nottingham,nottinghamshire, United Kingdom, eskitis institute for drug discovery,griffith university,nathan,qld, Australia, institut pasteur korea,pangyo techno-valleygyeonggi province, South Korea, clinical pharmacology,novartis consumer health,nyon, Switzerland, oxford university clinical research unit,wellcome trust major overseas programme,the hospital for tropical diseases,ho chi minh city,viet nam,nuffield department of clinical medicine,centre for tropical medicine,oxford university,oxford,united kingdom,the london school of hygiene and tropical medicine,london, United Kingdom, internal medicine,yale university,new haven,ct, United States, health sciences and technology/institute for medical engineering and science,massachusetts institute of technology,cambridge,ma, United States, department of immunology & infection,london school of hygiene and tropical medicine,london, United Kingdom, museum of national history,sorbonne universities,paris, France, scynexis,inc.,durham,nc, United States, department of biochemistry and molecular biology and johns hopkins malaria research institute,johns hopkins bloomberg school of public health,baltimore,md, United States, department of biochemistry and molecular biology and johns hopkins malaria research institute,johns hopkins bloomberg school of public health,baltimore,md, United States, department of biochemistry,university of yaoundé,yaoundé, Cameroon, cimus research centre,university of santiago de compostela,santiago de compostela,a coruña, Spain, molecular and cellular therapeutics,royal college of surgeons in ireland,dublin, Ireland, scynexis,inc.,durham,nc, United States, center for discovery and innovation in parasitic diseases,department of pathology,university of california san francisco,san francisco,ca, United States, dipartimento malattie infettive,parassitarie ed immunomediate istituto superiore di sanità,roma, Italy, department of biochemistry and molecular biology and huck center for malaria research,pennsylvania state university,university park,pa,united states,wellcome trust sanger institute,wellcome genome campus,hinxton,cambridgeshire, United Kingdom, school of life and environmental sciences,university of sydney,darlington,nsw, Australia, department of biochemistry and virginia tech center for drug discovery,virginia polytechnic institute and state university,blacksburg,va, United States, national center of advancing translational sciences,nih,bethesda,md, United States, department of biochemistry,mahidol university,bangkok, Thailand, molecular and cellular therapeutics,royal college of surgeons in ireland,dublin, Ireland, department of molecular medicine,morsani college of medicine,university of south florida,tampa,fl, United States, department of biochemistry and molecular biology and johns hopkins malaria research institute,johns hopkins bloomberg school of public health,baltimore,md, United States, department of pharmacological and biomolecular sciences,università degli studi di milano,milano, Italy, departments of medicine,microbiology,and global health,center for emerging and re-emerging infectious diseases (cerid) university of washington,seattle,wa, United States, medical parasitology and infection biology,swiss tropical and public health institute,basel,switzerland,university of basel,basel, Switzerland, department of pharmacological and biomolecular sciences,università degli studi di milano,milano, Italy, department of pathology and immunology,washington university in st louis,st. louis,mo, United States, department of life sciences,imperial college london,london, United Kingdom, howard hughes medical institute,department of biochemistry and biophysics,university of california,san francisco,ca, United States, division of pharmacology and drug discovery,department of pediatrics,school of medicine university of california san diego,la jolla,ca, United States, eskitis institute for drug discovery,griffith university,nathan,qld, Australia, national research center for protozoan diseases,obihiro university of agriculture and veterinary medicine,obihiro,hokkaido,japan,department of biochemistry and chemistry of nutrition,mansoura university,mansoura city, Egypt, eck institute for global health,department of biological sciences,university of notre dame,notre dame,in, United States, bigelow laboratory for ocean sciences,east boothbay,maine, United States, department of microbiology & immunology and division of infectious diseases,department of medicine,columbia university medical center,new york,ny, United States, museum of national history,sorbonne universities,paris, France, department of biochemistry,university of yaoundé,yaoundé, Cameroon, broad institute,cambridge,ma, United States, biochemistry and parasitology department,malaria dpu,diseases of the developing world (ddw),glaxosmithkline r&d,tres cantos,madrid, Spain, tropical parasitic diseases unit,northwick park institute for medical research,harrow,middlesex, United Kingdom, department of microbiology and immunology,weill cornell medical college,new york,ny, United States, broad institute,cambridge,ma, United States, medical scientist training program,university of california,san diego,san diego,ca, United States, national center of advancing translational sciences,nih,bethesda,md, United States, department of chemical biology & therapeutics,st. jude children’s research hospital,memphis,tn, United States, health sciences and technology/institute for medical engineering and science,massachusetts institute of technology,cambridge,ma, United States, department of chemical biology & therapeutics,st. jude children’s research hospital,memphis,tn, United States, institut pasteur korea,pangyo techno-valleygyeonggi province, South Korea, dept. of biology and south texas center for emerging infectious diseases,university of texas,san antonio,san antonio,tx,united states,instituto de medicina molecular,lisboa, Portugal, institute of parasitology,university of berne,bern, Switzerland, medicines for malaria venture,geneva, Switzerland, global health research section,hhc data creation center,eisai co.,ltd,tsukuba-shi,ibaraki, Japan, institute for science and technology in medicine,keele university,keele,staffordshire, United Kingdom, department of pathology and immunology,washington university in st louis,st. louis,mo, United States, department of medicine,college of medicine,university of vermont,burlington,vt, United States, national research center for protozoan diseases,obihiro university of agriculture and veterinary medicine,obihiro,hokkaido, Japan, medical parasitology and infection biology,swiss tropical and public health institute,basel,switzerland,university of basel,basel, Switzerland, instituto de medicina molecular,lisboa, Portugal, national center of advancing translational sciences,nih,bethesda,md, United States, department of pathobiology,faculty of science,mahidol university,bangkok, Thailand, department of biochemistry,mahidol university,bangkok, Thailand, center for global health and infectious diseases research,department of global health,university of south florida,tampa,fl, United States, medical research centre,institute for pharmacogenetics,essen, Germany, medical parasitology and infection biology,swiss tropical and public health institute,basel,switzerland,university of basel,basel, Switzerland, department of microbiology and immunology,weill cornell medical college,new york,ny, United States, department of biochemistry,university of geneva,geneva, Switzerland, department of biochemistry and molecular biology,lsu health sciences center,new orleans,la, United States, research school of biologyn national universityact, Australia, internal medicine,yale university,new haven,ct, United States, center for global health and infectious diseases research,department of global health,university of south florida,tampa,fl, United States, biochemistry and parasitology department,malaria dpu,diseases of the developing world (ddw),glaxosmithkline r&d,tres cantos,madrid, Spain, department of molecular microbiology & immunology,oregon health & science university,portland,or, United States, medicines for malaria venture,geneva, Switzerland, institut pasteur korea,pangyo techno-valleygyeonggi province, South Korea, research school of biologyn national universityact, Australia, department of molecular microbiology & immunology,oregon health & science university,portland,or, United States, department of microbiology and immunology,weill cornell medical college,new york,ny, United States, department of biochemistry and molecular biology,lsu health sciences center,new orleans,la, United States, department of biochemistry and molecular biology and huck center for malaria research,pennsylvania state university,university park,pa, United States, cimus research centre,university of santiago de compostela,santiago de compostela,a coruña, Spain, department of medicine,university of california san diego,san diego,ca, United States, eskitis institute for drug discovery,griffith university,nathan,qld, Australia, department of biochemistry and molecular biology,monash university,clayton, Australia, university of antwerp,department of biomedical sciences,antwerp, Belgium, biosciences unit,council for scientific and industrial research,pretoria, South Africa, department of immunology & infection,london school of hygiene and tropical medicine,london, United Kingdom, health sciences and technology/institute for medical engineering and science,massachusetts institute of technology,cambridge,ma, United States, department of microbiology,monash university,clayton, Australia, instituto de medicina molecular,lisboa, Portugal, division of pharmacology and drug discovery,department of pediatrics,school of medicine university of california san diego,la jolla,ca, United States, scynexis,inc.,durham,nc, United States, chemotargets s.l. and research group on systems pharmacology,research program on biomedical informatics (grib),imim hospital del mar institute of medical research and university pompeu fabra,barcelona,catalonia, Spain, department of biochemistry,university of yaoundé,yaoundé, Cameroon, division of cancer therapeutics and diagnosis,drug synthesis and chemistry branch,national cancer institute,national institutes of health,bethesda,md, United States, institut pasteur korea,pangyo techno-valleygyeonggi province, South Korea, department of microbiology and immunology,weill cornell medical college,new york,ny, United States, graduate program in bioinformatics,universidade federal de minas gerais,belo horizonte,minas gerais, Brazil, institute of parasitology,university of berne,bern, Switzerland, bbd biophenix sl–biobide,donostia,gipuzkoa, Spain, departments of medicine,microbiology,and global health,center for emerging and re-emerging infectious diseases (cerid) university of washington,seattle,wa, United States, scynexis,inc.,durham,nc, United States, department of microbiology and immunology,weill cornell medical college,new york,ny, United States, school of life sciences,university of nottingham,nottingham,nottinghamshire, United Kingdom, eskitis institute for drug discovery,griffith university,nathan,qld,australia,qimr berghofer medical research institute herston,brisbane, Australia, departments of medicine,microbiology,and global health,center for emerging and re-emerging infectious diseases (cerid) university of washington,seattle,wa, United States, department of molecular microbiology & immunology,oregon health & science university,portland,or, United States, medical parasitology and infection biology,swiss tropical and public health institute,basel,switzerland,university of basel,basel, Switzerland, chembl group,european molecular biology laboratory—european bioinformatics institute (embl-ebi),hinxton,cambridgeshire, United Kingdom, department of pharmacological and biomolecular sciences,università degli studi di milano,milano, Italy, department of medicine,university of california san diego,san diego,ca, United States, eskitis institute for drug discovery,griffith university,nathan,qld, Australia, biochemistry and parasitology department,malaria dpu,diseases of the developing world (ddw),glaxosmithkline r&d,tres cantos,madrid, Spain, genomics institute of the novartis research foundation,san diego,ca, United States, eskitis institute for drug discovery,griffith university,nathan,qld, Australia, center for global health and infectious diseases research,department of global health,university of south florida,tampa,fl, United States, bbd biophenix sl–biobide,donostia,gipuzkoa, Spain, eskitis institute for drug discovery,griffith university,nathan,qld, Australia, center for global health and infectious diseases research,department of global health,university of south florida,tampa,fl, United States, 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, department of life sciences,imperial college london,london, United Kingdom, department of biochemistry and stanford genome technology center,stanford university,palo alto,ca, United States, departamento de bioquímica e imunologia,instituto de ciências biológicas,universidade federal de minas gerais,belo horizonte,minas gerais, Brazil, department of biochemistry and molecular biology and huck center for malaria research,pennsylvania state university,university park,pa, United States, department of biochemistry and molecular biology and johns hopkins malaria research institute,johns hopkins bloomberg school of public health,baltimore,md,united states,laboratoire de chimie moléculaire,cnrs,—umr 7509,cob-irjbd,mulhouse cedex, France, department of biochemistry and stanford genome technology center,stanford university,palo alto,ca, United States, laboratoire de chimie moléculaire,cnrs,—umr 7509,cob-irjbd,mulhouse cedex, France, departamento de bioquímica e imunologia,instituto de ciências biológicas,universidade federal de minas gerais,belo horizonte,minas gerais, Brazil, dipartimento malattie infettive,parassitarie ed immunomediate istituto superiore di sanità,roma, Italy, the jenner institute,university of oxford,oxford, United Kingdom, department of chemistry,university of capetown,capetown, South Africa, department of biochemistry,university of geneva,geneva, Switzerland, chemotargets s.l. and research group on systems pharmacology,research program on biomedical informatics (grib),imim hospital del mar institute of medical research and university pompeu fabra,barcelona,catalonia, Spain, department of biochemistry and molecular biology and johns hopkins malaria research institute,johns hopkins bloomberg school of public health,baltimore,md, United States, h. feinstone department of molecular microbiology and immunology,johns hopkins school of public health,baltimore,md, United States, molecular,cell and developmental biology,university of california,santa cruz,santa cruz,ca, United States, departamento de bioquímica e imunologia,instituto de ciências biológicas,universidade federal de minas gerais,belo horizonte,minas gerais, Brazil, center for discovery and innovation in parasitic diseases,department of pathology,university of california san francisco,san francisco,ca, United States, department of synthetic biology and bioenergy,j. craig venter institute,la jolla,ca, United States, department of life sciences,imperial college london,london, United Kingdom, department of pathology and immunology,washington university in st louis,st. louis,mo, United States, department of biochemistry,university of yaoundé,yaoundé, Cameroon, biosciences unit,council for scientific and industrial research,pretoria, South Africa, broad institute,cambridge,ma, United States, eskitis institute for drug discovery,griffith university,nathan,qld,australia,school of natural sciences,griffith university,nathan,qld, Australia, tropical parasitic diseases unit,northwick park institute for medical research,harrow,middlesex, United Kingdom, h. feinstone department of molecular microbiology and immunology,johns hopkins school of public health,baltimore,md, United States, department of biochemistry,university of geneva,geneva, Switzerland, center for global health and infectious diseases research,department of global health,university of south florida,tampa,fl, United States, institute for science and technology in medicine,keele university,keele,staffordshire, United Kingdom, school of life sciences,university of nottingham,nottingham,nottinghamshire, United Kingdom, division of pharmacology and drug discovery,department of pediatrics,school of medicine university of california san diego,la jolla,ca, United States, department of medicine,university of california san diego,san diego,ca, United States, oxford university clinical research unit,wellcome trust major overseas programme,the hospital for tropical diseases,ho chi minh city, Viet Nam, eskitis institute for drug discovery,griffith university,nathan,qld, Australia, global health research section,hhc data creation center,eisai co.,ltd,tsukuba-shi,ibaraki, Japan, school of life and environmental sciences,university of sydney,darlington,nsw, Australia, molecular,cell and developmental biology,university of california,santa cruz,santa cruz,ca, United States, hudson institute of medical research,parkville,vic,australia,synthesis research,parkville,vic,australia,walter and eliza hall institute of medical research,parkville,vic, Australia, division of pharmacology and drug discovery,department of pediatrics,school of medicine university of california san diego,la jolla,ca, United States, department of biochemistry and molecular biology,lsu health sciences center,new orleans,la, United States, division of pharmacology and drug discovery,department of pediatrics,school of medicine university of california san diego,la jolla,ca, United States, howard hughes medical institute,department of biochemistry and biophysics,university of california,san francisco,ca, United States, national research center for protozoan diseases,obihiro university of agriculture and veterinary medicine,obihiro,hokkaido, Japan, department of biochemistry,university of yaoundé,yaoundé, Cameroon, medicines for malaria venture,geneva, Switzerland, medicines for malaria venture,geneva, Switzerland, medicines for malaria venture,geneva, Switzerland, medicines for malaria venture,geneva, Switzerland, medicines for malaria venture,geneva, Switzerland, medicines for malaria venture,geneva,switzerland,global health,merck,coinsins, Switzerland, medicines for malaria venture,geneva, Switzerland, medicines for malaria venture,geneva, Switzerland
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