推进化学信息学——纪念 Jürgen Bajorath 教授专刊
Advancing Cheminformatics-A Theme Issue in Honor of Professor Jürgen Bajorath.
机构信息
Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Friedrich-Hirzebruch-Allee 5-6, 53115 Bonn, Germany.
出版信息
Molecules. 2022 Apr 14;27(8):2542. doi: 10.3390/molecules27082542.
Abstract
While cheminformatics problems have been actively researched since the early 1960s, as witnessed by the QSAR approaches developed by Toshio Fujita and Corwin Hansch [...].
摘要
虽然化学生信问题自 20 世纪 60 年代初就已经被积极研究，见证者有 Toshio Fujita 和 Corwin Hansch 发展的定量构效关系方法[... ]。
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2
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J Chem Inf Model. 2020 Dec 28;60(12):5873-5880. doi: 10.1021/acs.jcim.0c01249. Epub 2020 Nov 18.
3
Progress with modeling activity landscapes in drug discovery.在药物发现中建模活性景观的进展。
Expert Opin Drug Discov. 2018 Jul;13(7):605-615. doi: 10.1080/17460441.2018.1465926. Epub 2018 Apr 19.
4
Chemical space networks: a powerful new paradigm for the description of chemical space.化学空间网络：一种用于描述化学空间的强大新范式。
J Comput Aided Mol Des. 2014 Aug;28(8):795-802. doi: 10.1007/s10822-014-9760-0. Epub 2014 Jun 13.
5
SAR matrices: automated extraction of information-rich SAR tables from large compound data sets.SAR 矩阵：从大型化合物数据集自动提取信息丰富的 SAR 表。
J Chem Inf Model. 2012 Jul 23;52(7):1769-76. doi: 10.1021/ci300206e. Epub 2012 Jun 15.
6
A data mining method to facilitate SAR transfer.一种促进 SAR 转移的数据挖掘方法。
J Chem Inf Model. 2011 Aug 22;51(8):1857-66. doi: 10.1021/ci200254k. Epub 2011 Aug 8.
7
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J Chem Inf Model. 2011 Feb 28;51(2):258-66. doi: 10.1021/ci100477m. Epub 2011 Jan 28.
8
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J Med Chem. 2007 Nov 15;50(23):5571-8. doi: 10.1021/jm0705713. Epub 2007 Sep 29.
9
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10
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J Chem Inf Comput Sci. 1999 Sep-Oct;39(5):881-6. doi: 10.1021/ci990308d.
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