QSAR Modeling is not 'Push a Button and Find a Correlation': A Case Study of Toxicity of (Benzo-)triazoles on Algae

Paola Gramatica; Stefano Cassani; Partha Pratim Roy

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QSAR Modeling is not 'Push a Button and Find a Correlation': A Case Study of Toxicity of (Benzo-)triazoles on Algae

机译：QSAR建模不是“按一下按钮并找到相关关系”：以（苯并）三唑类对藻类的毒性为例

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Abstract: A case study of toxicity of (benzo)triazoles ((B)TAZs) to the algae Pseudokirchneriella subcapitata is used to discuss some problems and solutions in QSAR modeling, particularly in the environmental context. The relevance of data curation (not only of experimental data, but also of chemical structures and input formats for the calculation of molecular descriptors), the crucial points of QSAR model validation and the potential application for new chemicals (internal robustness, exclusion of chance correlation, external predictivity, applicability domain) are described, while developing MLR-OLS models based on molecular descriptors, calculated by various QSAR software tools (commercial DRAGON, free PaDEL-Descriptor and QSPR-THESAURUS). Additionally, the utility of consensus models is highlighted. This work summarizes a methodology for a rigorous statistical approach to obtain reliable QSAR predictions, also for a large number of (B)TAZs in the ECHA preregistration list of REACH (even if starting from limited experimental data availability), and has evidenced some ambiguities and discrepancies related to SMILES notations from different databases; furthermore it highlighted some general problems related to QSAR model generation and was useful in the implementation of the PaDEL-Descriptor software.

机译：摘要：以（苯并）三唑（（B）TAZs）对藻类拟人假单胞菌的毒性为例，讨论了QSAR建模中的一些问题和解决方案，特别是在环境中。数据管理的相关性（不仅包括实验数据，还包括化学结构和用于分子描述符计算的输入格式），QSAR模型验证的关键点以及新化学品的潜在应用（内部鲁棒性，机会相关性的排除）描述了外部预测性，适用性域，同时基于分子描述符开发了MLR-OLS模型，并通过各种QSAR软件工具（商用DRAGON，免费的PaDEL-Descriptor和QSPR-THESAURUS）进行了计算。另外，强调了共识模型的效用。这项工作总结了一种用于获得可靠的QSAR预测的严格统计方法的方法，以及针对REACH的ECHA预注册列表中的大量（B）TAZ的方法（即使从有限的实验数据可用性入手），并证明了一些歧义和来自不同数据库的与SMILES表示法有关的差异;此外，它重点介绍了与QSAR模型生成有关的一些一般性问题，对于实现PaDEL-Descriptor软件很有用。

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《Molecular informatics》 |2012年第12期|共20页
作者
Paola Gramatica; Stefano Cassani; Partha Pratim Roy;
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正文语种 eng
中图分类普通生物学;
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QSAR tutorial; Chemical structure pitfalls; SMILES; Molecular descriptors; Validation; REACH; Triazole algae toxicity;

机译：QSAR指南;化学结构陷阱;SMILES;分子描述符;验证;REACH;三唑藻类毒性;

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1. QSAR Modeling is not "Push a Button and Find a Correlation": A Case Study of Toxicity of (Benzo-)triazoles on Algae [J] . Paola Gramatica, Stefano Cassani, Partha Pratim Roy Molecular informatics . 2012,第11a12期

机译：QSAR建模不是“按一下按钮并找到相关关系”：以（苯并）三唑类对藻类的毒性为例
2. Comment on "qSAR model reproducibility and applicability: A case study of rate constants of hydroxyl radical reaction models applied to polybrominated diphenyl ethers and (Benzo-)triazoles" (Letter) [J] . Rayne S. Journal of Computational Chemistry: Organic, Inorganic, Physical, Biological . 2013,第19a20期

机译：关于“ qSAR模型的可重复性和适用性：应用于多溴联苯醚和（苯并）三唑的羟基自由基反应模型的速率常数的案例研究”（信函）
3. QSAR model reproducibility and applicability: A case study of rate constants of hydroxyl radical reaction models applied to polybrominated diphenyl ethers and (benzo-)triazoles [J] . Roy P.P., Kovarich S., Gramatica P. Journal of Computational Chemistry: Organic, Inorganic, Physical, Biological . 2011,第11期

机译：QSAR模型的可重复性和适用性：应用于多溴联苯醚和（苯并-）三唑的羟基自由基反应模型速率常数的案例研究
4. Application of QSARs Model in Toxicity Evaluation of Wastewater to Bio-treatment System in WWTP [C] . Bijing Cai, Li Xie, Dianhai Yang, The 2nd International Conference on Bioinformatics and Biomedical Engineering(iCBBE 2008)(第二届生物信息与生物医学工程国际会议）论文集 . 2008

机译：QSARs模型在污水处理厂污水处理系统毒性评估中的应用
5. Modeling joint toxicity of mixtures of organic chemicals to microorganisms in soil using quantitative structure activity relationship (QSAR) techniques. [D] . Arulgnanendran, V. Regno J. 1999

机译：使用定量结构活性关系（QSAR）技术模拟有机化学混合物对土壤中微生物的联合毒性。
6. A Double-Activity (Green Algae Toxicity and Bacterial Genotoxicity) 3D-QSAR Model Based on the Comprehensive Index Method and Its Application in Fluoroquinolones’ Modification [O] . Lu-ze Yang, Miao Liu 2020

机译：基于综合指标法的双活性（藻类毒性和细菌遗传毒性）3D-QSAR模型及其在氟喹诺酮类药物修饰中的应用
7. QSAR model for human pregnane X receptor (PXR) binding: Screening of environmental chemicals and correlations with genotoxicity, endocrine disruption and teratogenicity [O] . Dybdahl Marianne, Nikolov Nikolai G., Wedebye Eva Bay, 2012

机译：人类孕烷X受体（pXR）结合的QsaR模型：环境化学物质的筛选及其与遗传毒性，内分泌干扰和致畸性的相关性
8. Results of Two Acute Oral Toxicity Studies in Rats, an Eye Irritation Study in Rabbits, and Tow Subchronic Oral Toxicity Studies in Rats with 4H-1,2,4-Triazole, 4-(bis (4-fluoro-phenyl) (methyl)silylmethyl)-, hydrochloride. [R] . 2009

机译：4H-1,2,4-三唑，4-（双（4-氟 - 苯基）（甲基）大鼠的大鼠急性口服毒性研究结果，家兔眼刺激研究和牵引亚慢性口服毒性研究甲硅烷基甲基） - ，盐酸盐。

QSAR Modeling is not 'Push a Button and Find a Correlation': A Case Study of Toxicity of (Benzo-)triazoles on Algae

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