Qspr/Qsar Analysis Using Smiles and Quasi-Smiles
Toropova, Alla P., Toropov, Andrey A.
- 出版商: Springer
- 出版日期: 2024-06-11
- 售價: $7,050
- 貴賓價: 9.5 折 $6,698
- 語言: 英文
- 頁數: 467
- 裝訂: Quality Paper - also called trade paper
- ISBN: 3031284038
- ISBN-13: 9783031284038
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作者簡介
Alla P. Toropova is a researcher from Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Milano, Italy. Her main direction of research activity is establishing quantitative structure-property/activity relationships (QSPRs/QSARs) for inorganic and metalorganic compounds. She has published about 280 papers in international journals dedicated to QSPR/QSAR analysis. She took part in the development and evolution of so-called optimal descriptors that were calculated with a simplified molecular input-line entry system (SMILES). In addition, she collaborated on developing a new approach to the QSPR/QSAR analysis based on so-called quasi-SMILES. She is the website developer(http: //www.insilico.eu/coral) for the CORAL software that implements conceptions of the Monte Carlo optimization of optimal descriptors calculated with SMILES and quasi-SMILES.
Andrey A. Toropov is a researcher from Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Milano, Italy. His research activity is dedicated to quantitative structure-property/activity relationships (QSPRs/QSARs). He is co-author of about 360 papers in international journals devoted to QSPR/QSAR analysis. He is the developer of CORAL software that is applied to building up QSPR/QSAR models for different endpoints. His current activity is dedicated to developing the system of quasi-SMILES as input data for the CORAL software (http: //www.insilico.eu/coral). It can become a new approach for building up QSPR/QSAR for polymers, peptides, and nanomaterials.
Andrey A. Toropov is a researcher from Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Milano, Italy. His research activity is dedicated to quantitative structure-property/activity relationships (QSPRs/QSARs). He is co-author of about 360 papers in international journals devoted to QSPR/QSAR analysis. He is the developer of CORAL software that is applied to building up QSPR/QSAR models for different endpoints. His current activity is dedicated to developing the system of quasi-SMILES as input data for the CORAL software (http: //www.insilico.eu/coral). It can become a new approach for building up QSPR/QSAR for polymers, peptides, and nanomaterials.
作者簡介(中文翻譯)
Alla P. Toropova 是來自意大利米蘭 Mario Negri IRCCS 藥理研究所的研究員。她的主要研究方向是建立無機和金屬有機化合物的定量結構-性質/活性關係（QSPRs/QSARs）。她在國際期刊上發表了約 280 篇專注於 QSPR/QSAR 分析的論文。她參與了所謂的最佳描述符的開發與演變，這些描述符是通過簡化的分子輸入行條目系統（SMILES）計算得出的。此外，她還合作開發了一種基於所謂的準 SMILES 的 QSPR/QSAR 分析新方法。她是 CORAL 軟體的網站開發者（http://www.insilico.eu/coral），該軟體實現了使用 SMILES 和準 SMILES 計算的最佳描述符的蒙地卡羅優化概念。
Andrey A. Toropov 是來自意大利米蘭 Mario Negri IRCCS 藥理研究所的研究員。他的研究活動專注於定量結構-性質/活性關係（QSPRs/QSARs）。他是約 360 篇專注於 QSPR/QSAR 分析的國際期刊論文的共同作者。他是 CORAL 軟體的開發者，該軟體應用於建立不同終點的 QSPR/QSAR 模型。他目前的工作專注於開發準 SMILES 系統作為 CORAL 軟體的輸入數據（http://www.insilico.eu/coral）。這可能成為建立聚合物、肽和納米材料的 QSPR/QSAR 的新方法。