Attachment 5数学建模竞赛.pdfVIP

/JCTCLetter

EncodingMolecularDockingforQuantumComputers

JinyinZha,JiaqiSu,TiangeLi,ChongyuCao,YinMa,HaiWei,ZhiguoHuang,LingQian,KaiWen,*

andJianZhang*

CiteThis:/10.1021/acs.jctc.3c00943ReadOnline

MetricsMoreArticleRecommendationssıSupportingInformation

ACCESS*

.

s

e

l

.c

)i

t

Cr

Ta

Ud

(e

h

9s

2i

l

:b

1

5u

:p

3

0e

r

ta

ah

s

3

2y

0l

e

2t

a

,

7m

1i

t

ri

eg

be

l

mo

etABSTRACT:Moleculardockingisimportantindrugdiscoverybutisburdensomeforclassicalcomputers.Here,weintroduceGrid

c

ewPointMatching(GPM)andFeatureAtomMatching(FAM)toaccelerateposesamplinginmoleculardockingbyencodingthe

Do

h

n

onproblemintoquadraticunconstrainedbinaryoptimization(QUBO)modelssothatitcouldbesolvedbyquantumcomputerslike

o

VsthecoherentIsingmachine(CIM).Asaresult,GPMshowsasamplingpowerclosetothatofGlideSP,amethodperformingan

In

No

i

Utextensivesearch.Moreover,itisestimatedtobe1000timesfasterontheCIMthanonclassicalcomputers.Ourmethodscould

p

Goboostvirtualdrugscreeningofsmallmoleculesandpeptidesinfuture.

Nr

o

Of

Ts

e

On

i

Al

Ie19

Jd

ioleculardocki