1 csinparallel.org Using Parallel Compu4ng in Drug Design Richard A. Brown, St. Olaf Elizabeth Shoop, Macalester College Suzanne J. MaFhews, West Point Joel C. Adams, Calvin College
1
csinparallel.org
UsingParallelCompu4nginDrugDesign
RichardA.Brown,St.OlafElizabethShoop,MacalesterCollegeSuzanneJ.MaFhews,WestPointJoelC.Adams,CalvinCollege
2
csinparallel.org
Howdopharmaceu4calcompaniesdesignthemedicinesweuse?
3
csinparallel.org
Howmedicineswork
• OurDNAislikeabookofrecipes
• Insteadoffood,DNAcontainstheinstruc4onsformakingproteinsinourbodies
4
csinparallel.org
Howmedicineswork
• Aprotein’sshapedeterminesthefunc4onitperformsinaperson’sbody
• Todesignadrug,wecanfindligands(newpieces)tochangeaprotein’sshape
5
csinparallel.org
Howmedicineswork
6
csinparallel.org
StrategyfordrugdesignsoVware
1. Generateligandstotryforpar4cularprotein– Someligandswillfit,somewon’t
2. Computeascoreforeachligandthatsimulateshowwellitwill:– fitthatprotein;and– produceadesiredshapechange
3. Iden4fythehighestscoringligandsforactualsynthesis(produc4on)andtes4ng
7
csinparallel.org
DrugdesignexemplarcodeAprogramstructuredlikedrugdesignsoVware
1. Generateligandstotryforpar4cularprotein– Randomcharacterstringsofrandomlengths
2. Computeascoreforeachligand– Compareformaximummatch
withstringrepresen4ngaprotein– Inser4onsanddele4onsallowed
3. Iden4fythehighestscoringligands
8
csinparallel.org
AprogramstructuredlikedrugdesignsoVware1. Generateligandstotryforpar4cularprotein– Fast
2. Computeascoreforeachligand– Takesalong4me– ParallelizebyusingmulAple
computaAonthreadsfordifferentligands
3. Iden4fythehighestscoringligands– Fast–justsortandfindmaximum
Drugdesignexemplarcode
9
csinparallel.org
DrugdesignexemplarcodeCommand-linearguments:
./drugdesign-sta4cthreadsmaxlencount • threadsisnumberofsimultaneousthreads• maxlenismaximumlengthofaligand– Eachligandhasrandomlengthuptothismax
• countisnumberofligandstoscore