Modified Structural Constraints for Candidate Molecule Generation in Computer-Aided Molecular Design

doi:10.1021/acs.iecr.7b04621

	Modified Structural Constraints for Candidate Molecule Generation in Computer-Aided Molecular Design
	Liu, Xinyu 1; Zhao, Yuehong 1,2; Ning, Pengge 1; Cao, Hongbin 1; Wen, Hao 1
刊名	INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
	2018-05-23
卷号	57 期号:20 页码:6937-6946
ISSN号	0888-5885
DOI	10.1021/acs.iecr.7b04621
英文摘要	Computer aided molecular design (CAMD) has attracted much attention in the past 30 years. The generation of a candidate molecular structure satisfying a set of structural constraints is an important part of such a problem. However, the commonly used structural constraints proposed by Odele and Macchietto [Odele, O.; Macchietto, S. Computer Aided Molecular Design: A Novel Method for Optimal Solvent Selection. Fluid Phase Equilib. 1993, 82, 47], cannot provide sufficient and necessary conditions for generating cyclic molecules. In this paper, the sufficient and necessary conditions for molecular generation were presented. According to these conditions, some modifications of the conventional constraints were made, and mathematical proofs demonstrated that the modified constraints can perfectly generate structurally feasible molecules with no more than two rings. Moreover, some new constraints were proposed to help generate feasible aromatic molecules with less than two rings. Finally, several cases were presented to validate the correctness and applicability of the proposed modifications via comparing the results of the CAMD problems using the constraints before and after modification, and the new constraints were applied to design solvents for liquid-liquid extraction. It is shown that the modifications presented in this paper can improve the reliability of results of CAMD, and additionally, the conditions of molecular generation proposed in this paper can be easily used to derive structural constraints for any type of target molecules.
资助项目	National Natural Science Foundation of China[2156112001] ; Major Science and Technology Program for Water Pollution Control and Treatment of China[2015ZX07202-013]
WOS关键词	SOLVENT DESIGN ; OPTIMIZATION ; REFRIGERANTS ; FORMULATION ; MIXTURES
WOS研究方向	Engineering
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000433404200015
资助机构	National Natural Science Foundation of China ; Major Science and Technology Program for Water Pollution Control and Treatment of China
内容类型	期刊论文
源URL	[http://ir.ipe.ac.cn/handle/122111/24751]
专题	中国科学院过程工程研究所
通讯作者	Zhao, Yuehong
作者单位	1.Chinese Acad Sci, Inst Proc Engn, Div Environm Engn & Technol, State Key Lab Multiphase Complex Syst, 1,2nd North St, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, 19A YuQuan Rd, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Liu, Xinyu,Zhao, Yuehong,Ning, Pengge,et al. Modified Structural Constraints for Candidate Molecule Generation in Computer-Aided Molecular Design[J]. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,2018,57(20):6937-6946.
APA	Liu, Xinyu,Zhao, Yuehong,Ning, Pengge,Cao, Hongbin,&Wen, Hao.(2018).Modified Structural Constraints for Candidate Molecule Generation in Computer-Aided Molecular Design.INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,57(20),6937-6946.
MLA	Liu, Xinyu,et al."Modified Structural Constraints for Candidate Molecule Generation in Computer-Aided Molecular Design".INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH 57.20(2018):6937-6946.