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QSARINS-Chem 独立版本：一个新的独立于平台的软件，用于分析化学品的物理化学性质、归宿和毒性。

QSARINS-Chem standalone version: A new platform-independent software to profile chemicals for physico-chemical properties, fate, and toxicity.

机构信息

Department of Theoretical and Applied Sciences, University of Insubria, Varese, Italy.

Department of Physical and Environmental Sciences, University of Toronto Scarborough, Toronto, Ontario, Canada.

出版信息

J Comput Chem. 2021 Jul 30;42(20):1452-1460. doi: 10.1002/jcc.26551. Epub 2021 May 11.

DOI:10.1002/jcc.26551
PMID:33973667
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8251994/
Abstract

The new software QSARINS-Chem standalone version is a multiplatform tool, freely downloadable, for the in silico profiling of multiple properties and activities of organic chemicals. This software, which is based on the concept of the QSARINS-chem module embedded in the QSARINS software, has been fully redesigned and redeveloped in the Java™ language. In addition to a selection of models included in the old module, the new software predicts biotransformation rates and aquatic toxicities of pharmaceuticals and personal care products in multiple organisms, and offers a suite of tools for the analysis of predictions. Furthermore, a comprehensive and transparent database of molecular structures is provided. The new QSARINS-Chem standalone version is an informative and solid tool, which is useful to support the assessment of the potential hazard and risks related to organic chemicals and is dedicated to users which are interested in the application of QSARs to generate reliable predictions.

摘要

新型软件 QSARINS-Chem 独立版是一个多平台工具，可免费下载，用于有机化学品多种性质和活性的计算分析。该软件基于嵌入在 QSARINS 软件中的 QSARINS-chem 模块的概念，已使用 Java 语言进行了全面重新设计和开发。除了旧模块中包含的一些模型选择外，新软件还可预测多种生物体中药物和个人护理产品的生物转化速率和水生毒性，并提供一套用于分析预测的工具。此外，还提供了一个全面透明的分子结构数据库。新型 QSARINS-Chem 独立版是一个信息丰富且可靠的工具，可用于支持对与有机化学品相关的潜在危害和风险的评估，专为对应用 QSAR 进行可靠预测感兴趣的用户而设计。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6258/8251994/981c2d0a560b/JCC-42-1452-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6258/8251994/0cd262b11b75/JCC-42-1452-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6258/8251994/6a354a5ea9f9/JCC-42-1452-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6258/8251994/981c2d0a560b/JCC-42-1452-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6258/8251994/0cd262b11b75/JCC-42-1452-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6258/8251994/6a354a5ea9f9/JCC-42-1452-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6258/8251994/981c2d0a560b/JCC-42-1452-g003.jpg

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