Flexible Analog Search with Kernel PCA Embedded Molecule Vectors.

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Chemical reaction vector embeddings: towards predicting drug metabolism in the human gut microbiome.Machine learning in chemoinformatics and drug discovery.

P2860

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Flexible Analog Search with Kernel PCA Embedded Molecule Vectors.

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http://www.wikidata.org/entity/Q38811598

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2017年の論文

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2017年論文

@yue

2017年論文

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2017年論文

@zh-hk

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2017年论文

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name

Flexible Analog Search with Kernel PCA Embedded Molecule Vectors.

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Flexible Analog Search with Kernel PCA Embedded Molecule Vectors.

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prefLabel

Flexible Analog Search with Kernel PCA Embedded Molecule Vectors.

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P1476

Flexible Analog Search with Kernel PCA Embedded Molecule Vectors.

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P2093

Stefano Rensi

http://www.w3.org/2001/XMLSchema#string

P2860

DrugBank: a comprehensive resource for in silico drug discovery and exploration

KEGG for representation and analysis of molecular networks involving diseases and drugs

Computationally efficient algorithm to identify matched molecular pairs (MMPs) in large data sets.

Extraction of tacit knowledge from large ADME data sets via pairwise analysis.

Matched molecular pairs as a medicinal chemistry tool.

Statistical analysis of the effects of common chemical substituents on ligand potency.

Profound methyl effects in drug discovery and a call for new C-H methylation reactions.

Molecular graph convolutions: moving beyond fingerprints.

Activity-relevant similarity values for fingerprints and implications for similarity searching.

P304

320-327

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P31

scholarly article

P356

10.1016/J.CSBJ.2017.03.003

http://www.w3.org/2001/XMLSchema#string

P478

http://www.w3.org/2001/XMLSchema#string

P50

Russ Altman

P577

2017-03-24T00:00:00Z

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P698

28458783

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P932

5396859

http://www.w3.org/2001/XMLSchema#string

Flexible Analog Search with Kernel PCA Embedded Molecule Vectors.

about

P2860

P2860

Flexible Analog Search with Kernel PCA Embedded Molecule Vectors.

description

name

type

label

prefLabel

P1433

P1476

P2093

P2860

P304

P31

P356

P478

P50

P577

P698

P932

P356

P1433

P1476

P2093

P2860

P304

P31

P356

P478

P50

P577

P698

P932