8-3 表征学习及其在药物研发上的应用.pdf

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1、Copyright 2022 BioMap All Rights ReservedRepresentation Learning for Drug Design宋乐|百图生科&MBZUAICopyright 2022 BioMap All Rights ReservedDrug Discovery is a Long ProcessCompounds Years for 1 drugResource:yourgenome.orgCopyright 2022 BioMap All Rights ReservedCosts Follow Erooms LawResource:researchgat

2、e billion dollars for 1 drugCopyright 2022 BioMap All Rights ReservedChallenge I:Human Body is a Complex SystemResource:researchgateTissue/Organ NetworkCell-Cell NetworksMultiscale Heterogeneous NetworksBiologicalPathwaysDifferentMolecularSpeciesCopyright 2022 BioMap All Rights ReservedChallenge II:

3、Data Diversity,Complexity and VolumeResource：ieee.orgCopyright 2022 BioMap All Rights ReservedChallenge III:Biological Experiments are Largely Open-LoopPerturbationData CollectionCell PreparationBiological AssaysAnalysis ExpertExperiment ExpertDirector/Decision MakingCopyright 2022 BioMap All Rights

4、 ReservedRepresentation LearningRepresent?ApplyVectorRepresentationCopyright 2022 BioMap All Rights ReservedModule I:Target DiscoveryCopyright 2022 BioMap All Rights ReservedRepresentation Learning for Regulatory NetworksObtain embedding viaiterative update algorithm:Parameterized as neural network,

5、Supervised Learning GenerativeModelsReinforcementLearning()()()6123452(1)1(1)6(1)3(1)5(1)4(1)()1(1)+2(1),Dai et al.ICML16Copyright 2022 BioMap All Rights ReservedGNN for Combining Prior Logic and LearningVariational EMPosteriorLikelihoodGCNMLNKnowledgeGraph()formula potentialpredicate posterior,=1ex

6、p()Zhang et al.ICLR20Copyright 2022 BioMap All Rights ReservedModule II:Drug OptimizationMolecular Property Prediction(Dai et al.,2016;Yang et al.,2019)Retrosynthesis(Dai et al.,2019;Chen et al.,2020)Molecule Optimization(Chen et al.2021)Protein Folding(AlphaFold 2,2021)RNA Foldi