JÜRgen Bajorath: search on Z-Library

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1

Docking and scoring in virtual screening for drug discovery: methods and applications

Kitchen, Douglas B., Decornez, Hélène, Furr, John R., Bajorath, Jürgen

Journal:

Nature Reviews Drug Discovery

Year:

2004

Language:

english

File:

PDF, 384 KB

english, 2004

2

Integration of virtual and high-throughput screening

Bajorath, Jürgen

Journal:

Nature Reviews Drug Discovery

Year:

2002

Language:

english

File:

PDF, 658 KB

english, 2002

3

Design of a Three-Dimensional Multitarget Activity Landscape

de la Vega de León, Antonio, Bajorath, Jürgen

Journal:

Journal of Chemical Information and Modeling

Year:

2012

Language:

english

File:

PDF, 1.52 MB

english, 2012

4

Exploring the Scaffold Universe of Kinase Inhibitors

Hu, Ye, Bajorath, Jürgen

Journal:

Journal of Medicinal Chemistry

Year:

2015

Language:

english

File:

PDF, 2.83 MB

english, 2015

5

Computational Exploration of Molecular Scaffolds in Medicinal Chemistry

Hu, Ye, Stumpfe, Dagmar, Bajorath, Jürgen

Journal:

Journal of Medicinal Chemistry

Year:

2016

Language:

english

File:

PDF, 2.24 MB

english, 2016

6

Iterative Shannon Entropy – a Methodology to Quantify the Information Content of Value Range Dependent Data Distributions. Application to Descriptor and Compound Selectivity Profiling

Anne Mai Wassermann, Martin Vogt, Jürgen Bajorath

Journal:

Molecular Informatics

Year:

2010

Language:

english

File:

PDF, 558 KB

english, 2010

7

Computational screening for membrane-directed inhibitors of mast cell activation

José Batista, Tim Friedrichson, Georg Schlechtingen, Tobias Braxmeier, Gary Jennings, Jürgen Bajorath

Journal:

European Journal of Medicinal Chemistry

Year:

2010

Language:

english

File:

PDF, 322 KB

english, 2010

8

Bayesian Screening for Active Compounds in High-dimensional Chemical Spaces Combining Property Descriptors and Molecular Fingerprints

Martin Vogt, Jürgen Bajorath

Journal:

Chemical Biology & Drug Design

Year:

2008

Language:

english

File:

PDF, 119 KB

english, 2008

9

Comprehensive Analysis of Single- and Multi-Target Activity Cliffs Formed by Currently Available Bioactive Compounds

Anne M. Wassermann, Dilyana Dimova, Jürgen Bajorath

Journal:

Chemical Biology & Drug Design

Year:

2011

Language:

english

File:

PDF, 868 KB

english, 2011

10

Representation of Multi-Target Activity Landscapes Through Target Pair-Based Compound Encoding in Self-Organizing Maps

Preeti Iyer, Jürgen Bajorath

Journal:

Chemical Biology & Drug Design

Year:

2011

Language:

english

File:

PDF, 702 KB

english, 2011

11

Chemoinformatics methods for systematic comparison of molecules from natural and synthetic sources and design of hybrid libraries

Jürgen Bajorath

Journal:

Journal of Computer-Aided Molecular Design

Year:

2002

Language:

english

File:

PDF, 110 KB

english, 2002

12

[Methods in Molecular Biology] Chemoinformatics and Computational Chemical Biology || Methods for Combinatorial and Parallel Library Design

Bajorath, Jürgen

Year:

2011

Language:

english

File:

PDF, 658 KB

english, 2011

13

[Methods in Molecular Biology] Chemoinformatics Volume 275 || Prediction of Drug-Like Molecular Properties

Bajorath, Jürgen

Year:

2004

Language:

english

File:

PDF, 477 KB

english, 2004

14

Introducing the LASSO Graph for Compound Data Set Representation and Structure–Activity Relationship Analysis

Gupta-Ostermann, Disha, Hu, Ye, Bajorath, Jürgen

Journal:

Journal of Medicinal Chemistry

Year:

2012

Language:

english

File:

PDF, 4.38 MB

english, 2012

15

State-of-the-art in ligand-based virtual screening

Peter Ripphausen, Britta Nisius, Jürgen Bajorath

Journal:

Drug Discovery Today

Year:

2011

Language:

english

File:

PDF, 213 KB

english, 2011

16

The enzymatic activity of proteinase K is controlled by calcium

Jürgen BAJORATH, Winfried HINRICHS, Wolfram SAENGER

Journal:

Year:

1988

Language:

english

File:

PDF, 698 KB

english, 1988

17

Activity cliffs in PubChem confirmatory bioassays taking inactive compounds into account

Hu, Ye, Maggiora, Gerald M., Bajorath, Jürgen

Journal:

Journal of Computer-Aided Molecular Design

Year:

2013

Language:

english

File:

PDF, 491 KB

english, 2013

18

Chemoinformatics: Recent advances at the interfaces between computer and chemical information sciences, chemistry, and drug discovery

Jürgen Bajorath

Journal:

Bioorganic & Medicinal Chemistry

Year:

2012

Language:

english

File:

PDF, 111 KB

english, 2012

19

Introduction of the Conditional Correlated Bernoulli Model of Similarity Value Distributions and its Application to the Prospective Prediction of Fingerprint Search Performance

Vogt, Martin, Bajorath, Jürgen

Journal:

Journal of Chemical Information and Modeling

Year:

2011

Language:

english

File:

PDF, 4.59 MB

english, 2011

20

Molecular Similarity in Medicinal Chemistry

Maggiora, Gerald, Vogt, Martin, Stumpfe, Dagmar, Bajorath, Jürgen

Journal:

Journal of Medicinal Chemistry

Year:

2014

Language:

english

File:

PDF, 2.68 MB

english, 2014

21

Comprehensive Analysis of Three-Dimensional Activity Cliffs Formed by Kinase Inhibitors with Different Binding Modes and Cliff Mapping of Structural Analogues

Furtmann, Norbert, Hu, Ye, Bajorath, Jürgen

Journal:

Journal of Medicinal Chemistry

Year:

2015

Language:

english

File:

PDF, 5.41 MB

english, 2015

22

Current Compound Coverage of the Kinome

Hu, Ye, Furtmann, Norbert, Bajorath, Jürgen

Journal:

Journal of Medicinal Chemistry

Year:

2015

Language:

english

File:

PDF, 1.81 MB

english, 2015

23

Systematic Identification and Classification of Three-Dimensional Activity Cliffs

Hu, Ye, Furtmann, Norbert, Gütschow, Michael, Bajorath, Jürgen

Journal:

Journal of Chemical Information and Modeling

Year:

2012

Language:

english

File:

PDF, 3.02 MB

english, 2012

24

Analysis of a High-Throughput Screening Data Set Using Potency-Scaled Molecular Similarity Algorithms

Vogt, Ingo, Bajorath, Jürgen

Journal:

Journal of Chemical Information and Modeling

Year:

2007

Language:

english

File:

PDF, 260 KB

english, 2007

25

Computational Methods for Medicinal Chemistry

Bajorath, Jürgen, Jiang, Hualiang, Shoichet, Brian K., Walters, W. Patrick

Journal:

Journal of Medicinal Chemistry

Year:

2015

Language:

english

File:

PDF, 117 KB

english, 2015

26

Design of an activity landscape view taking compound-based feature probabilities into account

Zhang, Bijun, Vogt, Martin, Bajorath, Jürgen

Journal:

Journal of Computer-Aided Molecular Design

Year:

2014

Language:

english

File:

PDF, 1.04 MB

english, 2014

27

Syntheses, Cholinesterases Inhibition, and Molecular Docking Studies of Pyrido[2,3- b ]pyrazine Derivatives

Hameed, Abdul, Zehra, Syeda T., Shah, Syed J. A., Khan, Khalid M., Alharthy, Rima D., Furtmann, Norbert, Bajorath, Jürgen, Tahir, Muhammad N., Iqbal, Jamshed

Journal:

Chemical Biology & Drug Design

Year:

2015

Language:

english

File:

PDF, 425 KB

english, 2015

28

New Methodologies for Ligand-Based Virtual Screening

Stahura, Florence, Bajorath, Jürgen

Journal:

Current Pharmaceutical Design

Year:

2005

Language:

english

File:

PDF, 299 KB

english, 2005

29

Systematic computational analysis of structure–activity relationships: concepts, challenges and recent advances

Peltason, Lisa, Bajorath, Jürgen

Journal:

Future Medicinal Chemistry

Year:

2009

Language:

english

File:

PDF, 3.30 MB

english, 2009

30

[Methods in Molecular Biology] Chemoinformatics Volume 275 || Methods for Applying the Quantitative Structure-Activity Relationship Paradigm

Bajorath, Jürgen

Year:

2004

Language:

english

File:

PDF, 753 KB

english, 2004

31

Molecular Descriptors in Chemoinformatics, Computational Combinatorial Chemistry, and Virtual Screening

Xue, Ling, Bajorath, Jurgen

Journal:

Combinatorial Chemistry & High Throughput Screening

Year:

2000

Language:

english

File:

PDF, 300 KB

english, 2000

32

Computational Methods for Drug Discovery and Design

Tropsha, Alexander, Bajorath, Jürgen

Journal:

Journal of Medicinal Chemistry

Year:

2015

Language:

english

File:

PDF, 113 KB

english, 2015

33

Computational Method for the Systematic Identification of Analog Series and Key Compounds Representing Series and Their Biological Activity Profiles

Stumpfe, Dagmar, Dimova, Dilyana, Bajorath, Jürgen

Journal:

Journal of Medicinal Chemistry

Year:

2016

Language:

english

File:

PDF, 1.62 MB

english, 2016

34

[ACS Symposium Series] Frontiers in Molecular Design and Chemical Information Science - Herman Skolnik Award Symposium 2015: Jürgen Bajorath Volume 1222 || Visualization of a Multidimensional Descriptor Space

Bienstock, Rachelle J., Shanmugasundaram, Veerabahu, Bajorath, Jürgen

Year:

2016

Language:

english

File:

PDF, 1.55 MB

english, 2016

35

Recent Advances in Scaffold Hopping

Hu, Ye, Stumpfe, Dagmar, Bajorath, Jürgen

Journal:

Journal of Medicinal Chemistry

Year:

2017

Language:

english

File:

PDF, 1.61 MB

english, 2017

36

Modeling Tanimoto Similarity Value Distributions and Predicting Search Results

Vogt, Martin, Bajorath, Jürgen

Journal:

Molecular Informatics

Year:

2016

Language:

english

File:

PDF, 2.90 MB

english, 2016

37

Chemoinformatics for Drug Discovery (Bajorath/Chemoinformatics for Drug Discovery) || APPLICATIONS OF CHEMINFORMATICS IN PHARMACEUTICAL RESEARCH

Bajorath, Jürgen

Year:

2013

Language:

english

File:

PDF, 454 KB

english, 2013

38

Series of screening compounds with high hit rates for the exploration of multi-target activities and assay interference

Stumpfe, Dagmar, Gilberg, Erik, Bajorath, Jürgen

Journal:

Future Science OA

Year:

2018

Language:

english

File:

PDF, 318 KB

english, 2018

39

Design of a tripartite network for the prediction of drug targets

Kunimoto, Ryo, Bajorath, Jürgen

Journal:

Journal of Computer-Aided Molecular Design

Year:

2018

Language:

english

File:

PDF, 2.18 MB

english, 2018

40

Redundancy in two major compound databases

Yonchev, Dimitar, Dimova, Dilyana, Stumpfe, Dagmar, Vogt, Martin, Bajorath, Jürgen

Journal:

Drug Discovery Today

Year:

2018

Language:

english

File:

PDF, 467 KB

english, 2018

41

Berberine Reduces Neurotoxicity Related to Nonalcoholic Steatohepatitis in Rats

Ghareeb, Doaa A., Khalil, Sofia, Hafez, Hani S., Bajorath, Jürgen, Ahmed, Hany E. A., Sarhan, Eman, Elwakeel, Eiman, El-Demellawy, Maha A.

Journal:

Evidence-based Complementary and Alternative Medicine

Year:

2015

Language:

english

File:

PDF, 2.47 MB

english, 2015

42

Exploring Alternative Strategies for the Identification of Potent Compounds Using Support Vector Machine and Regression Modeling

Miyao, Tomoyuki, Funatsu, Kimito, Bajorath, Jürgen

Journal:

Journal of Chemical Information and Modeling

Year:

2018

Language:

english

File:

PDF, 1.42 MB

english, 2018

43

Machine Learning Models for Accurate Prediction of Kinase Inhibitors with Different Binding Modes

Miljković, Filip, Rodríguez-Pérez, Raquel, Bajorath, Jürgen

Journal:

Journal of Medicinal Chemistry

Year:

2019

Language:

english

File:

PDF, 1.55 MB

english, 2019

44

Computational method for the identification of third generation activity cliffs

Stumpfe, Dagmar, Hu, Huabin, Bajorath, Jürgen

Journal:

Year:

2020

Language:

english

File:

PDF, 776 KB

english, 2020

45

Comparison of an antibody model with an X-ray structure: The variable fragment of BR96

Bajorath, Jürgen, Sheriff, Steven

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

1996

Language:

english

File:

PDF, 610 KB

english, 1996

46

Construction and analysis of a detailed three-dimensional model of the ligand binding domain of the human B cell receptor CD40

Jürgen Bajorath, Alejandro Aruffo

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

1997

Language:

english

File:

PDF, 415 KB

english, 1997

47

Identification of the ligand binding site in Fas (CD95) and analysis of Fas-ligand interactions

Jürgen Bajorath

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

1999

Language:

english

File:

PDF, 472 KB

english, 1999

48

Molecular organization, structural features, and ligand binding characteristics of CD44, a highly variable cell surface glycoprotein with multiple functions

Jürgen Bajorath

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2000

Language:

english

File:

PDF, 311 KB

english, 2000

49

Cell surface receptors and their ligands: In vitro analysis of CD6-CD166 interactions

Michael A. Bowen, Alejandro A. Aruffo, Jürgen Bajorath

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2000

Language:

english

File:

PDF, 460 KB

english, 2000

50

New Cathepsin Inhibitors to Explore the Fluorophilic Properties of the S2 Pocket of Cathepsin B: Design, Synthesis, and Biological Evaluation

Prof. Dr. Santos Fustero, Dr. Vanessa Rodrigo, Dr. María Sánchez-Roselló, Dr. Carlos del Pozo, Prof. Dr. Joaquín Timoneda, Maxim Frizler, Dr. Mihiret T. Sisay, Prof. Dr. Jürgen Bajorath, Dr. Luis P. C

Journal:

Chemistry - A European Journal

Year:

2011

Language:

english

File:

PDF, 355 KB

english, 2011

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