From Qualitative to Quantitative Analysis of Activity and Property Landscapes-Reference-Cited by-同舟云学术

From Qualitative to Quantitative Analysis of Activity and Property Landscapes

Published:2020-11-18 Issue:12 Volume:60 Page:5873-5880
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Maggiora Gerald¹,Medina-Franco José L.²,Iqbal Javed³,Vogt Martin³^ORCID,Bajorath Jürgen³^ORCID

Affiliation:

1. University of Arizona BIO5 Institute, 1657 East Helen Street, Tucson, Arizona 85721-0240, United States

2. Department of Pharmacy, School of Chemistry, Universidad Nacional Autónoma de México, Mexico City 04510, Mexico

3. Department of Life Science Informatics, B-IT LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Endenicher Allee 19c, Bonn D-53115, Germany

Funder

Deutscher Akademischer Austauschdienst

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.0c01249

Reference22 articles.

1. Shanmugasundaram, V.; Maggiora, G. M. Characterizing Property and Activity Landscapes Using an Information-Theoretic Approach. Proceedings of 222nd American Chemical Society National Meeting; Division of Chemical Information, Chicago, IL, August 26–30, 2001; American Chemical Society: Washington, D.C. 2001; abstract no. 77.

2. On Outliers and Activity CliffsWhy QSAR Often Disappoints

3. Rationalizing Three-Dimensional Activity Landscapes and the Influence of Molecular Representations on Landscape Topology and the Formation of Activity Cliffs

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