基于Dragon描述符与改进的决策树-遗传算法的反应溶剂设计方法

Reaction solvent design method based on Dragon descriptors and modified decision tree-genetic algorithm

反应溶剂被广泛应用于液-液均相有机合成中,能够大幅度提高反应速率与选择性,有助于绿色合成新工艺路线的开发。提出了一种基于Dragon描述符与SMILES (simplified molecular-input line-entry system)编码的计算机辅助(computer-aided molecular design, CAMD)反应溶剂设计方法。首先,利用决策树-遗传算法构建可定量预测反应速率常数k的反应动力学模型;基于构建的反应动力学模型,提出了集成决策树-遗传算法与CAMD设计方法,通过SMILES分子编码算法生成同分异构体,并利用Dragon软件计算描述符大小,建立由目标函数与约束方程组成的混合整数非线性规划(mixed integer nonlinear programming, MINLP)模型,进一步采用分解算法对模型进行优化求解,从而实现反应溶剂设计目标;最后,以Diels-Alder反应为例,验证了该方法的可行性与有效性。

Reaction solvents have been widely used in liquid-liquid homogeneous organic synthesis.They have significant impacts on reaction rates and selectivity,which have contributed to the development of new process route for green synthesis.A computer-aided molecular design(CAMD)reaction solvent design method based on Dragon descriptor and SMILES(simplified molecular-input line-entry system)coding is proposed.First,a reaction kinetic model was constructed to make quantitative predictions for reaction rate constants k by the decision tree-genetic algorithm(DT-GA).Then,through SMILES code techniques and Dragon software,computer-aided molecular design(CAMD)method was integrated with the DT-GA to establish a mixed integer nonlinear programming(MINLP)model consists of objective functions and constraint equations.Afterwards,a decomposition-based algorithm was employed to solve this MINLP optimization problem,which achieves the objective of reaction solvent design.Finally,an example of Diels-Alder reaction was adapted to demonstrate the feasibility and effectiveness of this method.