SMILES-based quantitative structure-property relationships for half-wave potential of N-benzylsalicylthioamides

详细信息    查看全文

• 作者：Karel Nesmerak ; Andrey A. Toropov ; Alla P. Toropova ; Petra Kohoutova ; Karel Waisser
• 关键词：QSPR ; SMILES ; CORAL software ; Half-wave potential ; N-benzylsalicylthioamide
• 刊名：European Journal of Medicinal Chemistry
• 出版年：2013
• 出版时间：September, 2013
• 年：2013
• 卷：67
• 期：Complete
• 页码：111-114
• 全文大小：249 K

文摘

Optimal descriptors calculated with Simplified Molecular Input Line Entry System (SMILES) notation have been used in quantitative structure-property relationships (QSPR) of half-wave potential of N-benzylsalicylthioamides. The QSPR developed is one-variable model based on the optimal descriptors calculated with the Monte Carlo method. The approach has been checked up with three random splits into the training and test sets. Mechanistic interpretations (structural alerts related to the half-wave potential) of the model are discussed.