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CSAR Data Set Release 2012: Ligands, Affinities, Complexes, and Docking Decoys

[Image: see text] A major goal in drug design is the improvement of computational methods for docking and scoring. The Community Structure Activity Resource (CSAR) has collected several data sets from industry and added in-house data sets that may be used for this purpose (www.csardock.org). CSAR ha...

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Autores principales: Dunbar, James B., Smith, Richard D., Damm-Ganamet, Kelly L., Ahmed, Aqeel, Esposito, Emilio Xavier, Delproposto, James, Chinnaswamy, Krishnapriya, Kang, You-Na, Kubish, Ginger, Gestwicki, Jason E., Stuckey, Jeanne A., Carlson, Heather A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2013
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3753885/
https://www.ncbi.nlm.nih.gov/pubmed/23617227
http://dx.doi.org/10.1021/ci4000486
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author Dunbar, James B.
Smith, Richard D.
Damm-Ganamet, Kelly L.
Ahmed, Aqeel
Esposito, Emilio Xavier
Delproposto, James
Chinnaswamy, Krishnapriya
Kang, You-Na
Kubish, Ginger
Gestwicki, Jason E.
Stuckey, Jeanne A.
Carlson, Heather A.
author_facet Dunbar, James B.
Smith, Richard D.
Damm-Ganamet, Kelly L.
Ahmed, Aqeel
Esposito, Emilio Xavier
Delproposto, James
Chinnaswamy, Krishnapriya
Kang, You-Na
Kubish, Ginger
Gestwicki, Jason E.
Stuckey, Jeanne A.
Carlson, Heather A.
author_sort Dunbar, James B.
collection PubMed
description [Image: see text] A major goal in drug design is the improvement of computational methods for docking and scoring. The Community Structure Activity Resource (CSAR) has collected several data sets from industry and added in-house data sets that may be used for this purpose (www.csardock.org). CSAR has currently obtained data from Abbott, GlaxoSmithKline, and Vertex and is working on obtaining data from several others. Combined with our in-house projects, we are providing a data set consisting of 6 protein targets, 647 compounds with biological affinities, and 82 crystal structures. Multiple congeneric series are available for several targets with a few representative crystal structures of each of the series. These series generally contain a few inactive compounds, usually not available in the literature, to provide an upper bound to the affinity range. The affinity ranges are typically 3–4 orders of magnitude per series. For our in-house projects, we have had compounds synthesized for biological testing. Affinities were measured by Thermofluor, Octet RED, and isothermal titration calorimetry for the most soluble. This allows the direct comparison of the biological affinities for those compounds, providing a measure of the variance in the experimental affinity. It appears that there can be considerable variance in the absolute value of the affinity, making the prediction of the absolute value ill-defined. However, the relative rankings within the methods are much better, and this fits with the observation that predicting relative ranking is a more tractable problem computationally. For those in-house compounds, we also have measured the following physical properties: logD, logP, thermodynamic solubility, and pK(a). This data set also provides a substantial decoy set for each target consisting of diverse conformations covering the entire active site for all of the 58 CSAR-quality crystal structures. The CSAR data sets (CSAR-NRC HiQ and the 2012 release) provide substantial, publically available, curated data sets for use in parametrizing and validating docking and scoring methods.
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spelling pubmed-37538852013-08-28 CSAR Data Set Release 2012: Ligands, Affinities, Complexes, and Docking Decoys Dunbar, James B. Smith, Richard D. Damm-Ganamet, Kelly L. Ahmed, Aqeel Esposito, Emilio Xavier Delproposto, James Chinnaswamy, Krishnapriya Kang, You-Na Kubish, Ginger Gestwicki, Jason E. Stuckey, Jeanne A. Carlson, Heather A. J Chem Inf Model [Image: see text] A major goal in drug design is the improvement of computational methods for docking and scoring. The Community Structure Activity Resource (CSAR) has collected several data sets from industry and added in-house data sets that may be used for this purpose (www.csardock.org). CSAR has currently obtained data from Abbott, GlaxoSmithKline, and Vertex and is working on obtaining data from several others. Combined with our in-house projects, we are providing a data set consisting of 6 protein targets, 647 compounds with biological affinities, and 82 crystal structures. Multiple congeneric series are available for several targets with a few representative crystal structures of each of the series. These series generally contain a few inactive compounds, usually not available in the literature, to provide an upper bound to the affinity range. The affinity ranges are typically 3–4 orders of magnitude per series. For our in-house projects, we have had compounds synthesized for biological testing. Affinities were measured by Thermofluor, Octet RED, and isothermal titration calorimetry for the most soluble. This allows the direct comparison of the biological affinities for those compounds, providing a measure of the variance in the experimental affinity. It appears that there can be considerable variance in the absolute value of the affinity, making the prediction of the absolute value ill-defined. However, the relative rankings within the methods are much better, and this fits with the observation that predicting relative ranking is a more tractable problem computationally. For those in-house compounds, we also have measured the following physical properties: logD, logP, thermodynamic solubility, and pK(a). This data set also provides a substantial decoy set for each target consisting of diverse conformations covering the entire active site for all of the 58 CSAR-quality crystal structures. The CSAR data sets (CSAR-NRC HiQ and the 2012 release) provide substantial, publically available, curated data sets for use in parametrizing and validating docking and scoring methods. American Chemical Society 2013-04-25 2013-08-26 /pmc/articles/PMC3753885/ /pubmed/23617227 http://dx.doi.org/10.1021/ci4000486 Text en Copyright © 2013 American Chemical Society Terms of Use (http://pubs.acs.org/page/policy/authorchoice_termsofuse.html)
spellingShingle Dunbar, James B.
Smith, Richard D.
Damm-Ganamet, Kelly L.
Ahmed, Aqeel
Esposito, Emilio Xavier
Delproposto, James
Chinnaswamy, Krishnapriya
Kang, You-Na
Kubish, Ginger
Gestwicki, Jason E.
Stuckey, Jeanne A.
Carlson, Heather A.
CSAR Data Set Release 2012: Ligands, Affinities, Complexes, and Docking Decoys
title CSAR Data Set Release 2012: Ligands, Affinities, Complexes, and Docking Decoys
title_full CSAR Data Set Release 2012: Ligands, Affinities, Complexes, and Docking Decoys
title_fullStr CSAR Data Set Release 2012: Ligands, Affinities, Complexes, and Docking Decoys
title_full_unstemmed CSAR Data Set Release 2012: Ligands, Affinities, Complexes, and Docking Decoys
title_short CSAR Data Set Release 2012: Ligands, Affinities, Complexes, and Docking Decoys
title_sort csar data set release 2012: ligands, affinities, complexes, and docking decoys
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3753885/
https://www.ncbi.nlm.nih.gov/pubmed/23617227
http://dx.doi.org/10.1021/ci4000486
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