Capuzzi Stephen J, Kim Ian Sang-June, Lam Wai In, Thornton Thomas E, Muratov Eugene N, Pozefsky Diane, Tropsha Alexander
Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, UNC Eshelman School of Pharmacy, and ‡Department of Computer Science, University of North Carolina , Chapel Hill, North Carolina 27599, United States.
J Chem Inf Model. 2017 Feb 27;57(2):105-108. doi: 10.1021/acs.jcim.6b00462. Epub 2017 Jan 19.
The enormous increase in the amount of publicly available chemical genomics data and the growing emphasis on data sharing and open science mandates that cheminformaticians also make their models publicly available for broad use by the scientific community. Chembench is one of the first publicly accessible, integrated cheminformatics Web portals. It has been extensively used by researchers from different fields for curation, visualization, analysis, and modeling of chemogenomics data. Since its launch in 2008, Chembench has been accessed more than 1 million times by more than 5000 users from a total of 98 countries. We report on the recent updates and improvements that increase the simplicity of use, computational efficiency, accuracy, and accessibility of a broad range of tools and services for computer-assisted drug design and computational toxicology available on Chembench. Chembench remains freely accessible at https://chembench.mml.unc.edu.
公开可用的化学基因组学数据量大幅增加，且对数据共享和开放科学的重视日益增强，这就要求化学信息学家也将其模型公开，以供科学界广泛使用。Chembench是首批可供公众访问的集成化学信息学网络门户之一。来自不同领域的研究人员广泛使用它来管理、可视化、分析和建模化学基因组学数据。自2008年推出以来，来自98个国家的5000多名用户对Chembench的访问量已超过100万次。我们报告了最近的更新和改进情况，这些更新和改进提高了Chembench上可用于计算机辅助药物设计和计算毒理学的各种工具和服务的易用性、计算效率、准确性和可访问性。Chembench仍可通过https://chembench.mml.unc.edu免费访问。
