Matched molecular pair-based data sets for computer-aided medicinal chemistry

Matched molecular pairs (MMPs) are widely used in medicinal chemistry to study changes in compound properties including biological activity, which are associated with well-defined structural modifications. Herein we describe up-to-date versions of three MMP-based data sets that have originated from...

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Main Authors:	Hu, Ye, de la Vega de León, Antonio, Zhang, Bijun, Bajorath, Jürgen
Format:	Online
Language:	English
Published:	F1000Research 2014
Online Access:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3945766/

id	pubmed-3945766
recordtype	oai_dc
spelling	pubmed-39457662014-03-12 Matched molecular pair-based data sets for computer-aided medicinal chemistry Hu, Ye de la Vega de León, Antonio Zhang, Bijun Bajorath, Jürgen Data Article Matched molecular pairs (MMPs) are widely used in medicinal chemistry to study changes in compound properties including biological activity, which are associated with well-defined structural modifications. Herein we describe up-to-date versions of three MMP-based data sets that have originated from in-house research projects. These data sets include activity cliffs, structure-activity relationship (SAR) transfer series, and second generation MMPs based upon retrosynthetic rules. The data sets have in common that they have been derived from compounds included in the ChEMBL database (release 17) for which high-confidence activity data are available. Thus, the activity data associated with MMP-based activity cliffs, SAR transfer series, and retrosynthetic MMPs cover the entire spectrum of current pharmaceutical targets. Our data sets are made freely available to the scientific community. F1000Research 2014-02-21 /pmc/articles/PMC3945766/ /pubmed/24627802 http://dx.doi.org/10.12688/f1000research.3-36.v2 Text en Copyright: © 2014 Hu Y et al. http://creativecommons.org/licenses/by/3.0/ This is an open access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. http://creativecommons.org/publicdomain/zero/1.0/ Data associated with the article are available under the terms of the Creative Commons Zero "No rights reserved" data waiver (CC0 1.0 Public domain dedication).
repository_type	Open Access Journal
institution_category	Foreign Institution
institution	US National Center for Biotechnology Information
building	NCBI PubMed
collection	Online Access
language	English
format	Online
author	Hu, Ye de la Vega de León, Antonio Zhang, Bijun Bajorath, Jürgen
spellingShingle	Hu, Ye de la Vega de León, Antonio Zhang, Bijun Bajorath, Jürgen Matched molecular pair-based data sets for computer-aided medicinal chemistry
author_facet	Hu, Ye de la Vega de León, Antonio Zhang, Bijun Bajorath, Jürgen
author_sort	Hu, Ye
title	Matched molecular pair-based data sets for computer-aided medicinal chemistry
title_short	Matched molecular pair-based data sets for computer-aided medicinal chemistry
title_full	Matched molecular pair-based data sets for computer-aided medicinal chemistry
title_fullStr	Matched molecular pair-based data sets for computer-aided medicinal chemistry
title_full_unstemmed	Matched molecular pair-based data sets for computer-aided medicinal chemistry
title_sort	matched molecular pair-based data sets for computer-aided medicinal chemistry
description	Matched molecular pairs (MMPs) are widely used in medicinal chemistry to study changes in compound properties including biological activity, which are associated with well-defined structural modifications. Herein we describe up-to-date versions of three MMP-based data sets that have originated from in-house research projects. These data sets include activity cliffs, structure-activity relationship (SAR) transfer series, and second generation MMPs based upon retrosynthetic rules. The data sets have in common that they have been derived from compounds included in the ChEMBL database (release 17) for which high-confidence activity data are available. Thus, the activity data associated with MMP-based activity cliffs, SAR transfer series, and retrosynthetic MMPs cover the entire spectrum of current pharmaceutical targets. Our data sets are made freely available to the scientific community.
publisher	F1000Research
publishDate	2014
url	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3945766/
_version_	1612065509711282176

Matched molecular pair-based data sets for computer-aided medicinal chemistry

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