Directed R-Group Combination Graph: A Methodology To Uncover Structure–Activity Relationship Patterns in a Series of Analogues-Reference-Cited by-同舟云学术

Directed R-Group Combination Graph: A Methodology To Uncover Structure–Activity Relationship Patterns in a Series of Analogues

Published:2012-01-27 Issue:3 Volume:55 Page:1215-1226
ISSN:0022-2623
Container-title:Journal of Medicinal Chemistry
language:en
Short-container-title:J. Med. Chem.

Author:

Wassermann Anne Mai¹,Bajorath Jürgen¹

Affiliation:

1. Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Dahlmannstrasse 2, D-53113 Bonn, Germany

Publisher

American Chemical Society (ACS)

Subject

Drug Discovery,Molecular Medicine

Link

https://pubs.acs.org/doi/pdf/10.1021/jm201362h

Reference11 articles.

1. Activity Landscape Representations for Structure−Activity Relationship Analysis

2. Visual exploration of HTS databases: bridging the gap between chemistry and biology

3. Data structures and computational tools for the extraction of SAR information from large compound sets

4. SAR Maps: A New SAR Visualization Technique for Medicinal Chemists

5. Single R-Group Polymorphisms (SRPs) and R-Cliffs: An Intuitive Framework for Analyzing and Visualizing Activity Cliffs in a Single Analog Series

Cited by 15 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Machine Learning on DNA-Encoded Library Count Data Using an Uncertainty-Aware Probabilistic Loss Function;Journal of Chemical Information and Modeling;2022-05-10

2. Automatic Identification of Analogue Series from Large Compound Data Sets: Methods and Applications;Molecules;2021-08-31

3. Computational Method for the Systematic Identification of Analog Series and Key Compounds Representing Series and Their Biological Activity Profiles;Journal of Medicinal Chemistry;2016-08-08

4. Computational Exploration of Molecular Scaffolds in Medicinal Chemistry;Journal of Medicinal Chemistry;2016-02-03

5. Systematic assessment of analog relationships between bioactive compounds and promiscuity of analog sets;MedChemComm;2016