特刊：化学信息学
Special Issue: Chemoinformatics.
作者信息
Willett Peter
机构信息
Information School, University of Sheffield, 211 Portobello, Sheffield S1 4DP, UK.
出版信息
Molecules. 2016 Apr 22;21(4):535. doi: 10.3390/molecules21040535.
Abstract
Chemoinformatics techniques were originally developed for the construction and searching of large archives of chemical structures but they were soon applied to problems in drug discovery and are now playing an increasingly important role in many additional areas of chemistry. This Special Issue contains seven original research articles and four review articles that provide an introduction to several aspects of this rapidly developing field.
摘要
化学信息学技术最初是为构建和搜索大型化学结构档案而开发的，但很快就被应用于药物发现问题，现在在化学的许多其他领域正发挥着越来越重要的作用。本期特刊包含七篇原创研究文章和四篇综述文章，介绍了这个快速发展领域的几个方面。
相似文献
1
Special Issue: Chemoinformatics.特刊：化学信息学
Molecules. 2016 Apr 22;21(4):535. doi: 10.3390/molecules21040535.
2
Chemoinformatics-applications in food chemistry.化学信息学在食品化学中的应用。
Adv Food Nutr Res. 2009;58:33-56. doi: 10.1016/S1043-4526(09)58002-3.
3
Computational Methodologies in the Exploration of Marine Natural Product Leads.海洋天然产物先导化合物探索中的计算方法学。
Mar Drugs. 2018 Jul 13;16(7):236. doi: 10.3390/md16070236.
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Computational methodologies for compound database searching that utilize experimental protein-ligand interaction information.利用实验蛋白质-配体相互作用信息的化合物数据库搜索计算方法。
Chem Biol Drug Des. 2010 Sep 1;76(3):191-200. doi: 10.1111/j.1747-0285.2010.01007.x. Epub 2010 Jul 15.
5
Function and structure-based screening of compounds, peptides and proteins to identify drug candidates.基于功能和结构的化合物、肽和蛋白质筛选，以鉴定药物候选物。
Methods. 2017 Dec 1;131:10-21. doi: 10.1016/j.ymeth.2017.08.010. Epub 2017 Aug 24.
6
The interplay between molecular modeling and chemoinformatics to characterize protein-ligand and protein-protein interactions landscapes for drug discovery.分子建模与化学信息学之间的相互作用，用于表征蛋白质-配体和蛋白质-蛋白质相互作用图谱以进行药物发现。
Adv Protein Chem Struct Biol. 2014;96:1-37. doi: 10.1016/bs.apcsb.2014.06.001. Epub 2014 Aug 24.
7
Reaching for the bright StARs in chemical space.在化学空间中追寻闪亮的 STARs。
Drug Discov Today. 2019 Nov;24(11):2162-2169. doi: 10.1016/j.drudis.2019.09.013. Epub 2019 Sep 23.
8
Parallel worlds of public and commercial bioactive chemistry data.公共和商业生物活性化学数据的平行世界。
J Med Chem. 2015 Mar 12;58(5):2068-76. doi: 10.1021/jm5011308. Epub 2014 Dec 4.
9
Small molecule databases and chemical descriptors useful in chemoinformatics: an overview.化学信息学中有用的小分子数据库和化学描述符：综述。
Comb Chem High Throughput Screen. 2011 Jul;14(6):548-458. doi: 10.2174/138620711795767857.
10
Prediction methods and databases within chemoinformatics: emphasis on drugs and drug candidates.化学信息学中的预测方法与数据库：重点关注药物及候选药物
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本文引用的文献
1
Nanopore Event-Transduction Signal Stabilization for Wide pH Range under Extreme Chaotrope Conditions.在极端离液剂条件下宽pH范围内的纳米孔事件转导信号稳定化
Molecules. 2016 Mar 14;21(3):346. doi: 10.3390/molecules21030346.
2
Chemoinformatics in the New Era: From Molecular Dynamics to Systems Dynamics.新时代的化学信息学：从分子动力学到系统动力学。
Molecules. 2016 Mar 3;21(3):71. doi: 10.3390/molecules21030071.
3
Chemoinformatics: Achievements and Challenges, a Personal View.化学信息学：成就与挑战，个人观点
Molecules. 2016 Jan 27;21(2):151. doi: 10.3390/molecules21020151.
4
Extended Functional Groups (EFG): An Efficient Set for Chemical Characterization and Structure-Activity Relationship Studies of Chemical Compounds.扩展官能团（EFG）：用于化合物化学表征和构效关系研究的有效集合。
Molecules. 2015 Dec 23;21(1):E1. doi: 10.3390/molecules21010001.
5
Pharmacophore Models and Pharmacophore-Based Virtual Screening: Concepts and Applications Exemplified on Hydroxysteroid Dehydrogenases.药效团模型与基于药效团的虚拟筛选：以羟基类固醇脱氢酶为例的概念与应用
Molecules. 2015 Dec 19;20(12):22799-832. doi: 10.3390/molecules201219880.
6
Recent Advances in Developing Inhibitors for Hypoxia-Inducible Factor Prolyl Hydroxylases and Their Therapeutic Implications.缺氧诱导因子脯氨酰羟化酶抑制剂开发的最新进展及其治疗意义
Molecules. 2015 Nov 19;20(11):20551-68. doi: 10.3390/molecules201119717.
7
Extremely Randomized Machine Learning Methods for Compound Activity Prediction.用于化合物活性预测的极端随机机器学习方法
Molecules. 2015 Nov 9;20(11):20107-17. doi: 10.3390/molecules201119679.
8
A Quantum-Based Similarity Method in Virtual Screening.虚拟筛选中基于量子的相似性方法。
Molecules. 2015 Oct 2;20(10):18107-27. doi: 10.3390/molecules201018107.
9
A Database of Force-Field Parameters, Dynamics, and Properties of Antimicrobial Compounds.抗菌化合物的力场参数、动力学及性质数据库。
Molecules. 2015 Aug 3;20(8):13997-4021. doi: 10.3390/molecules200813997.
10
Three-dimensional compound comparison methods and their application in drug discovery.三维化合物比较方法及其在药物发现中的应用。
Molecules. 2015 Jul 16;20(7):12841-62. doi: 10.3390/molecules200712841.
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