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Chemoinformatics : concepts, methods, and tools for drug discovery /

Chemoinformatics : concepts, methods, and tools for drug discovery /

著者: Bajorath, Jürgen
出版事項 2004

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Livro

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Activity artifacts in drug discovery and different facets of compound promiscuity

Activity artifacts in drug discovery and different facets of compound promiscuity

著者: Bajorath, Jürgen
出版事項 2014

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Artigo

3

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Foundations of molecular similarity analysis

Foundations of molecular similarity analysis

著者: Bajorath, Jürgen
出版年 Chem Cent J (2008)

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Artigo

4

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On data sharing in computational drug discovery and the need for data notes

On data sharing in computational drug discovery and the need for data notes

著者: Bajorath, Jürgen
出版年 F1000Res (2014)

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Artigo

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Entering new publication territory in chemoinformatics and chemical information science

Entering new publication territory in chemoinformatics and chemical information science

著者: Bajorath, Jürgen
出版年 F1000Res (2015)

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Artigo

6

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Computer-aided drug discovery

Computer-aided drug discovery

著者: Bajorath, Jürgen
出版年 F1000Res (2015)

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Artigo

7

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Expanding the chemical information science gateway

Expanding the chemical information science gateway

著者: Bajorath, Jürgen
出版年 F1000Res (2017)

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Artigo

8

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Foundations of data-driven medicinal chemistry

Foundations of data-driven medicinal chemistry

著者: Bajorath, Jürgen
出版年 Future Sci OA (2018)

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Artigo

9

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Repositioning the Chemical Information Science Gateway

Repositioning the Chemical Information Science Gateway

著者: Bajorath, Jürgen
出版年 F1000Res (2019)

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Artigo

10

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A computational method to facilitate structure-activity relationship transfer

A computational method to facilitate structure-activity relationship transfer

著者: Wassermann Anne, Bajorath Jürgen
出版事項 2012-05-01

Artigo

11

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Adaptation of formal concept analysis for the systematic exploration of structure-activity and structure-selectivity relationships

Adaptation of formal concept analysis for the systematic exploration of structure-activity and structure-selectivity relationships

著者: Lounkine, Eugen, Bajorath, Jürgen
出版事項 2010

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Artigo

12

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Design of multi-target activity landscapes that capture hierarchical activity cliff distributions

Design of multi-target activity landscapes that capture hierarchical activity cliff distributions

著者: Dimova, Dilyana, Bajorath, Jürgen
出版事項 2012

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Artigo

13

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Rationalizing Structure and Target Relationships between Current Drugs

Rationalizing Structure and Target Relationships between Current Drugs

著者: Hu, Ye, Bajorath, Jürgen
出版事項 2012

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Artigo

14

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How Promiscuous Are Pharmaceutically Relevant Compounds? A Data-Driven Assessment

How Promiscuous Are Pharmaceutically Relevant Compounds? A Data-Driven Assessment

著者: Hu, Ye, Bajorath, Jürgen
出版事項 2012

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Artigo

15

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Statistical modeling of value distributions of similarity coefficients in virtual screening and its application to predicting fingerprint search performance

Statistical modeling of value distributions of similarity coefficients in virtual screening and its application to predicting fingerprint search performance

著者: Vogt, Martin, Bajorath, Jürgen
出版事項 2013

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Artigo

16

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What is the Likelihood of an Active Compound to Be Promiscuous? Systematic Assessment of Compound Promiscuity on the Basis of PubChem Confirmatory Bioassay Data

What is the Likelihood of an Active Compound to Be Promiscuous? Systematic Assessment of Compound Promiscuity on the Basis of PubChem Confirmatory Bioassay Data

著者: Hu, Ye, Bajorath, Jürgen
出版事項 2013

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Artigo

17

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Freely available compound data sets and software tools for chemoinformatics and computational medicinal chemistry applications

Freely available compound data sets and software tools for chemoinformatics and computational medicinal chemistry applications

著者: Hu, Ye, Bajorath, Jurgen
出版事項 2012

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Artigo

18

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High-resolution view of compound promiscuity

High-resolution view of compound promiscuity

著者: Hu, Ye, Bajorath, Jürgen
出版事項 2013

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Artigo

19

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Evaluation of molecular model-based discovery of ecto-5’-nucleotidase inhibitors on the basis of X-ray structures

Evaluation of molecular model-based discovery of ecto-5’-nucleotidase inhibitors on the basis of X-ray structures

著者: Furtmann, Norbert, Bajorath, Jürgen
出版事項 2014

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Artigo

20

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Exploring Target-Selectivity Patterns of Molecular Scaffolds

Exploring Target-Selectivity Patterns of Molecular Scaffolds

著者: Hu, Ye, Bajorath, Jürgen
出版事項 2010

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Artigo

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