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Kyrylo Klimenko Victor Kuz'min Liudmila Ognichenko Leonid Gorb Manoj Shukla Natalia Vinas Edward Perkins Pavel Polishchuk Anatoly Artemenko Jerzy Leszczynski 《Journal of computational chemistry》2016,37(22):2045-2051
A model developed to predict aqueous solubility at different temperatures has been proposed based on quantitative structure–property relationships (QSPR) methodology. The prediction consists of two steps. The first one predicts the value of k parameter in the linear equation , where Sw is the value of solubility and T is the value of temperature. The second step uses Random Forest technique to create high‐efficiency QSPR model. The performance of the model is assessed using cross‐validation and external test set prediction. Predictive capacity of developed model is compared with COSMO‐RS approximation, which has quantum chemical and thermodynamic foundations. The comparison shows slightly better prediction ability for the QSPR model presented in this publication. © 2016 Wiley Periodicals, Inc. 相似文献
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Bohdan A. Chalyk Vitalii V. Izhyk Kyrylo Danyleiko Bohdan Sosunovych Bohdan V. Vashchenko Oleksandr Zginnyk Violetta Olshanska Dr. Peter Teodorovic Dr. Angelina V. Biitseva Prof. Dr. Dmitriy M. Volochnyuk Prof. Dr. Oleksandr O. Grygorenko 《European journal of organic chemistry》2023,26(22):e202300282
A highly efficient multigram synthesis of spirocyclic and fused isoxazoline building blocks is described. Isoxazoline-3-carboxylates were synthesized via a regioselective 1,3-dipolar cycloaddition reaction of 2-chloro-2-(hydroxyimino)acetate and carbo- or heterocyclic alkenes bearing endo- or exocyclic C=C double bonds, resulting in fused or spirocyclic isoxazolines, respectively. The preparation of up to 300 g of these compounds was achieved in a single run. The ester group of isoxazolines was then subjected to common synthetic transformations for the synthesis of corresponding building blocks, including alcohols, chlorides, azides, amines, aldehydes, carboxylic acids, amino acids and their derivatives, difluoromethyl-substituted compounds, and bicyclic γ-lactones. Additionally, a direct cycloaddition-based approach to the synthesis of aminoalkyl- and chloromethyl-substituted isoxazolines was proposed to improve their preparation. The described isoxazoline building blocks are expected to be valuable tools for drug discovery. 相似文献
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