Compound data sets and software tools for chemoinformatics and medicinal chemistry applications: update and data transfer [version 1; peer review: 3 approved]
In 2012, we reported 30 compound data sets and/or programs developed in our laboratory in a data article and made them freely available to the scientific community to support chemoinformatics and computational medicinal chemistry applications. These data sets and computational tools were provided fo...
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| Published in | F1000 research Vol. 3; p. 69 |
|---|---|
| Main Authors | , |
| Format | Journal Article |
| Language | English |
| Published |
F1000 Research Ltd
2014
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| Subjects | |
| Online Access | Get full text |
| ISSN | 2046-1402 2046-1402 |
| DOI | 10.12688/f1000research.3713.1 |
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| Abstract | In 2012, we reported 30 compound data sets and/or programs developed in our laboratory in a data article and made them freely available to the scientific community to support chemoinformatics and computational medicinal chemistry applications. These data sets and computational tools were provided for download from our website. Since publication of this data article, we have generated 13 new data sets with which we further extend our collection of publicly available data and tools. Due to changes in web servers and website architectures, data accessibility has recently been limited at times. Therefore, we have also transferred our data sets and tools to a public repository to ensure full and stable accessibility. To aid in data selection, we have classified the data sets according to scientific subject areas. Herein, we describe new data sets, introduce the data organization scheme, summarize the database content and provide detailed access information in ZENODO (doi:
10.5281/zenodo.8451 and
doi:10.5281/zenodo.8455). |
|---|---|
| AbstractList | In 2012, we reported 30 compound data sets and/or programs developed in our laboratory in a data article and made them freely available to the scientific community to support chemoinformatics and computational medicinal chemistry applications. These data sets and computational tools were provided for download from our website. Since publication of this data article, we have generated 13 new data sets with which we further extend our collection of publicly available data and tools. Due to changes in web servers and website architectures, data accessibility has recently been limited at times. Therefore, we have also transferred our data sets and tools to a public repository to ensure full and stable accessibility. To aid in data selection, we have classified the data sets according to scientific subject areas. Herein, we describe new data sets, introduce the data organization scheme, summarize the database content and provide detailed access information in ZENODO (doi:
10.5281/zenodo.8451 and
doi:10.5281/zenodo.8455). In 2012, we reported 30 compound data sets and/or programs developed in our laboratory in a data article and made them freely available to the scientific community to support chemoinformatics and computational medicinal chemistry applications. These data sets and computational tools were provided for download from our website. Since publication of this data article, we have generated 13 new data sets with which we further extend our collection of publicly available data and tools. Due to changes in web servers and website architectures, data accessibility has recently been limited at times. Therefore, we have also transferred our data sets and tools to a public repository to ensure full and stable accessibility. To aid in data selection, we have classified the data sets according to scientific subject areas. Herein, we describe new data sets, introduce the data organization scheme, summarize the database content and provide detailed access information in ZENODO (doi: 10.5281/zenodo.8451 and doi:10.5281/zenodo.8455 ). In 2012, we reported 30 compound data sets and/or programs developed in our laboratory in a data article and made them freely available to the scientific community to support chemoinformatics and computational medicinal chemistry applications. These data sets and computational tools were provided for download from our website. Since publication of this data article, we have generated 13 new data sets with which we further extend our collection of publicly available data and tools. Due to changes in web servers and website architectures, data accessibility has recently been limited at times. Therefore, we have also transferred our data sets and tools to a public repository to ensure full and stable accessibility. To aid in data selection, we have classified the data sets according to scientific subject areas. Herein, we describe new data sets, introduce the data organization scheme, summarize the database content and provide detailed access information in ZENODO (doi: 10.5281/zenodo.8451 and doi:10.5281/zenodo.8455). |
| Author | Bajorath, Jürgen Hu, Ye |
| Author_xml | – sequence: 1 givenname: Ye surname: Hu fullname: Hu, Ye organization: Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms University, Bonn, D-53113, Germany – sequence: 2 givenname: Jürgen orcidid: 0000-0002-0557-5714 surname: Bajorath fullname: Bajorath, Jürgen email: bajorath@bit.uni-bonn.de organization: Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms University, Bonn, D-53113, Germany |
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| Cites_doi | 10.1021/ci100477m 10.1021/ci300274c 10.5281/zenodo.8455 10.1002/cmdc.200900243 10.1007/s11030-008-9071-2 10.1111/j.1747-0285.2007.00554.x 10.1021/jm3004762 10.1021/ci4004078 10.1021/ci400090t 10.1021/ci400186n 10.1021/ci100091e 10.1021/ci100448a 10.1021/ci100197b 10.1021/ml100240z 10.1093/nar/gkl999 10.1111/j.1747-0285.2008.00670.x 10.12688/f1000research.1-11.v1 10.1039/C3MD00259D 10.5281/zenodo.8451 10.2174/157018007784619970 10.1021/ci900416a 10.1093/nar/gkt1031 10.12688/f1000research.3-36.v2 10.1111/j.1747-0285.2008.00747.x 10.1021/ci1001845 10.1021/ci00057a005 10.1021/ci00007a012 10.1021/jm200026b 10.1111/j.1747-0285.2008.00664.x 10.1021/ci200199u 10.1002/cmdc.200600225 10.1021/ci2003945 10.1093/nar/gkr777 10.1016/j.ejmech.2014.02.040 10.1007/s10822-013-9671-5 10.1021/ci300616s 10.1002/cmdc.201100395 10.1021/ci2004434 10.1021/ci300481d 10.1111/j.1747-0285.2009.00784.x 10.1007/s10822-012-9603-9 10.1021/jm100492z 10.1093/nar/gkp456 10.1021/ci9004223 10.1021/jm900107b 10.1021/ml900024v 10.1021/ci200309j 10.1002/cmdc.201000064 |
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| Title | Compound data sets and software tools for chemoinformatics and medicinal chemistry applications: update and data transfer [version 1; peer review: 3 approved] |
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