The Rutgers Center for Computational and Integrative Biology, Camden, NJ, USA.
Department of Chemistry, Rutgers University, Camden, NJ, USA.
Bioinformatics. 2017 Feb 1;33(3):464-466. doi: 10.1093/bioinformatics/btw640.
We have developed a public Chemical In vitro–In vivo Profiling (CIIPro) portal, which can automatically extract in vitro biological data from public resources (i.e. PubChem) for user-supplied compounds. For compounds with in vivo target activity data (e.g. animal toxicity testing results), the integrated cheminformatics algorithm will optimize the extracted biological data using in vitro–in vivo correlations. The resulting in vitro biological data for target compounds can be used for read-across risk assessment of target compounds. Additionally, the CIIPro portal can identify the most similar compounds based on their optimized bioprofiles. The CIIPro portal provides new powerful assessment capabilities to the scientific community and can be easily integrated with other cheminformatics tools.
ciipro.rutgers.edu.
我们开发了一个公共的体外-体内化学特征分析(CIIPro)门户,该门户可以自动从公共资源(即 PubChem)提取用户提供的化合物的体外生物数据。对于具有体内靶标活性数据的化合物(例如动物毒性测试结果),集成的化学信息学算法将使用体外-体内相关性优化提取的生物数据。目标化合物的体外生物数据可用于目标化合物的同源物风险评估。此外,CIIPro 门户可以根据其优化的生物特征识别最相似的化合物。CIIPro 门户为科学界提供了新的强大评估能力,并且可以轻松与其他化学信息学工具集成。
ciipro.rutgers.edu。