Journal of Computer Aided Chemistry最新文献

Solvatochromism of 4-(diethylamino)-4’-nitroazobenzene: explanation based on CNDO/S calculation results 4-(二乙胺)-4′-硝基偶氮苯的溶剂致变色:基于CNDO/S计算结果的解释

Journal of Computer Aided Chemistry Pub Date : 2021-01-01 DOI: 10.2751/jcac.22.8

Tomoya Takada, H. Tachikawa

引用次数: 0

A method to search the most stable reaction pathway and its application to the Pinner Pyrimidine Synthesis reaction 寻找最稳定反应途径的方法及其在平纳嘧啶合成反应中的应用

Journal of Computer Aided Chemistry Pub Date : 2021-01-01 DOI: 10.2751/jcac.22.1

Eri Maeyama, Toru Yamaguchi, Michinori Sumimoto, K. Hori

{"title":"A method to search the most stable reaction pathway and its application to the Pinner Pyrimidine Synthesis reaction","authors":"Eri Maeyama, Toru Yamaguchi, Michinori Sumimoto, K. Hori","doi":"10.2751/jcac.22.1","DOIUrl":"https://doi.org/10.2751/jcac.22.1","url":null,"abstract":"The development of synthetic routes for functional chemicals has been heavily depending on experience and intuition of synthetic organic chemists. In case that target molecules have complex structures, there are many possible synthetic routes, and it is often difficult to determine which one should be adopted. In order to decrease synthesis routes for experiments, we introduced “in silico screening” which requires to search TSs for synthesis routes, we have proposed a method to locate the new TS structure of a target reaction by using TS structures in TSDB. However, this method seldom gives the most stable TS structure within possible conformers. That is, the stability of transition states (TS), reactants and products is highly dependent on initial structures used for optimization. Therefore, this method is likely to give inadequate data to compare calculated and measured values of other synthetic reactions. For these purposes, we have to find reaction mechanisms with the most stable TS and molecules involved in the reactions. In this paper, we proposed a method to search the most stable reaction pathway and applied it to the Pinner Pyrimidine reaction of ethyl 3-oxobutanoate and 3-ethoxypropanimidamide.","PeriodicalId":41457,"journal":{"name":"Journal of Computer Aided Chemistry","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"69256450","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Extended Regression Modeling of the Toxicity of Phenol Derivatives to Tetrahymena pyriformis Using the Electronic-Structure Informatics Descriptor 基于电子结构信息描述符的苯酚衍生物对梨形四膜虫毒性的扩展回归模型

Journal of Computer Aided Chemistry Pub Date : 2021-01-01 DOI: 10.2751/jcac.22.17

Algafari Bakti Manggara, M. Sugimoto

引用次数: 0

Prediction of Compound Cytotoxicity Based on Compound Structures and Cell Line Molecular Characteristics 基于化合物结构和细胞系分子特性的化合物细胞毒性预测

Journal of Computer Aided Chemistry Pub Date : 2020-01-01 DOI: 10.2751/jcac.21.1

T. Nakano, J. B. Brown

引用次数: 3

Prediction of Fish Acute Ecotoxicity of Inorganic and Ionized Chemical Substances by Machine Learning 用机器学习预测鱼类对无机和电离化学物质的急性生态毒性

Journal of Computer Aided Chemistry Pub Date : 2019-01-01 DOI: 10.2751/jcac.20.104

Michiyoshi Takata, B. Lin, A. Terada, M. Hosomi

引用次数: 0

[Special Issue for Honor Award dedicating to Prof Kimito Funatsu]Automatic Drawing of Orbital Correlation Diagrams. A Computational Tool for Electronic-Structure Informatics [船松木东教授荣誉奖特刊]轨道相关图的自动绘制。电子结构信息学的计算工具

Journal of Computer Aided Chemistry Pub Date : 2019-01-01 DOI: 10.2751/jcac.20.56

M. Sugimoto, Takafumi Inoue

{"title":"[Special Issue for Honor Award dedicating to Prof Kimito Funatsu]Automatic Drawing of Orbital Correlation Diagrams. A Computational Tool for Electronic-Structure Informatics","authors":"M. Sugimoto, Takafumi Inoue","doi":"10.2751/jcac.20.56","DOIUrl":"https://doi.org/10.2751/jcac.20.56","url":null,"abstract":"Finding direct correlations between electronic structures of molecules and their properties, which we call “electronic-structure informatics”, is one of the challenging issues in chemoinformatics because the electronic degree of freedom is an essential factor determining the chemical characteristics. Herein we develop computational methods to automatically draw two types of orbital correlation diagrams. They are expected useful to perform machine learning including electronic degrees of freedom. In the present approach, we focus on electronic similarity called orbital similarity whose score is defined as spatial overlap between two molecular orbitals (MOs) enclosed with their iso-value surfaces. The similarity scores are also used to derive another orbital correlation diagram called “orbital interaction diagram”. This diagram is to relate MOs of a target molecule with those of its fragments. Through applications to benzene derivatives, these diagrams are shown to be reasonable, indicating potential usefulness of the present method in machine learning for quantitative predictions of molecular properties and chemical reactivities.","PeriodicalId":41457,"journal":{"name":"Journal of Computer Aided Chemistry","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"69255935","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

[Special Issue for Honor Award dedicating to Prof Kimito Funatsu]Kimito Funatsu – The Driving Force of Chemoinformatics in Japan [荣誉奖特刊-献给木藤Funatsu教授]木藤Funatsu -日本化学信息学的驱动力

Journal of Computer Aided Chemistry Pub Date : 2019-01-01 DOI: 10.2751/jcac.20.32

J. Gasteiger

引用次数: 0

Predicting the Fish Chronic Ecotoxicity of Chemical Substance with New Ecotoxicity Fingerprint and Stacked Ensemble Method on Machine Learning 基于机器学习的新型生态毒性指纹和堆叠集成方法预测化学物质对鱼类的慢性生态毒性

Journal of Computer Aided Chemistry Pub Date : 2019-01-01 DOI: 10.2751/jcac.20.111

Michiyoshi Takata, B. Lin, A. Terada, Masaaki Hosomia

引用次数: 0

[Special Issue for Honor Award dedicating to Prof Kimito Funatsu]Chemoinformatics Approach for Estimating Recovery Rates of Pesticides in Fruits and Vegetables [船松教授荣誉奖特刊]估算蔬果中农药回收率的化学信息学方法

Journal of Computer Aided Chemistry Pub Date : 2019-01-01 DOI: 10.2751/jcac.20.92

T. Serino, Yoshizumi Takigawa, Sadao Nakamura, Ming Huang, N. Ono, Altaf-Ul-Amin, S. Kanaya

引用次数: 0

A Radical Correction for Inter Fragment Interaction Energy (IFIE) between Fragments Sharing Bond Detached Atom (BDA) 共享键分离原子(BDA)碎片间相互作用能(IFIE)的径向修正

Journal of Computer Aided Chemistry Pub Date : 2019-01-01 DOI: 10.2751/JCAC.20.1

T. Nakano, Yuji Mochidzuki, Kaori Fukuzawa, Yoshio Okiyama, C. Watanabe

引用次数: 1