云南高校图书馆联盟文献共享服务平台- CHEMOINFORMATICS

CHEMOINFORMATICS: 作品数：11被引量：17H指数：2; 导出分析报告; 相关领域：理学生物学更多>>; 相关机构：武汉大学华中师范大学更多>>; 相关期刊：《Water Science and Engineering》《Chinese Journal of Chemistry》《Acta Pharmacologica Sinica》《Science China Chemistry》更多>>; 相关基金：国家自然科学基金国家高技术研究发展计划国家重点基础研究发展计划更多>>

Machine learning-assisted retrosynthesis planning:Current status and future prospects: 《Chinese Journal of Chemical Engineering》2025年第1期273-292,共20页Yixin Wei Leyu Shan Tong Qiu Diannan Lu Zheng Liu; supported by the National Key Research and Development Program of China(2022ZD0117501).; Machine learning-assisted retrosynthesis planning aims to utilize machine learning(ML)algorithms to find synthetic pathways for target compounds.In recent years,with the development of artificial intelligence(AI),espe...; 关键词：Retrosynthesis planning Machine learning Artificial intelligence Synthetic pathway CHEMOINFORMATICS

Big data-driven water research towards metaverse: 《Water Science and Engineering》2024年第2期101-107,共7页Minori Uchimiya; Although big data is publicly available on water quality parameters,virtual simulation has not yet been adequately adapted in environmental chemistry research.Digital twin is different from conventional geospatial mod...; 关键词：Data mining OMICS Remote sensing SENSOR CHEMOINFORMATICS

Expanding the Boundaries of the Chemical Space of DNA Methyltransferase 1 Modulators: 《Computational Molecular Bioscience》2024年第1期1-16,共16页Massyel S. Martínez-Cortés Diana L. Prado-Romero José L. Medina-Franco; DNA methyltransferase 1 (DNMT1), one of the main epigenetic targets, is involved in the duplication of the DNA methylation pattern during replication, and it is essential for proper mammalian development. Small molecu...; 关键词：Chemical Multiverse CHEMOINFORMATICS EPIGENETICS Pharmacophore Hypothesis Small Molecules

The Search for Putative Hits in Combating Leishmaniasis:The Contributions of Natural Products Over the Last Decade: 《Natural Products and Bioprospecting》2021年第5期489-544,共56页Patrick O.Sakyi Richard K.Amewu Robert N.O.A.Devine Emahi Ismaila Whelton A.Miller Samuel K.Kwofie; Despite advancements in the areas of omics and chemoinformatics,potent novel biotherapeutic molecules with new modes of actions are needed for leishmaniasis.The socioeconomic burden of leishmaniasis remains alarming i...; 关键词：CHEMOTHERAPEUTICS CHEMOINFORMATICS Natural products CYTOTOXICITY LEISHMANIASIS Phenotypic screening

Fast Determination of Phenanthrene in Soil by Gas Chroma- tography-Mass Spectrometry Using Chemometric Resolution and Standard Addition Method被引量：2: 《Chinese Journal of Chemistry》2013年第4期545-550,共6页Weiwei Yu Wensheng Cai Xueguang Shao; A method for fast determination of the component in complex samples by using gas chromatography-mass spectrometry （GC-MS） was developed and used for quantitative analysis of phenanthrene in soils. In the method, win...; 关键词：PHENANTHRENE gas chromatography-mass spectrometry standard addition method CHEMOINFORMATICS immune algorithm

Chemomics and drug innovation被引量：1: 《Science China Chemistry》2013年第1期71-85,共15页XU Jun GU Qiong LIU HaiBo ZHOU JiaJu BU XianZhang HUANG ZhiShu LU Gui LI Ding WEI DongQing WANG Ling GU LianQuan; supported by the National Science and Technology Major Project of China (2010ZX09102-305);the National High-tech R&D Program of China (863 Program,2012AA020307);the Introduction of Innovative R&D Team Program of Guangdong Province (2009010058);the National Natural Science Foundation of China (81173470); Chemomics is an interdisciplinary study using approaches from chemoinformatics,bioinformatics,synthetic chemistry,and other related disciplines.Biological systems make natural products from endogenous small molecules ...; 关键词：chemomics CHEMOINFORMATICS BIOINFORMATICS drug innovation biomimetic synthesis

ScafBank： a public comprehensive Scaffold database to support molecular hopping: 《Acta Pharmacologica Sinica》2009年第2期251-258,共8页Bi-bo YAN Meng-zhu XUE Bing XIONG Ke LIU Ding-yu HU Jing-kang SHEN; Acknowledgements This project was supported by the National Natural Science Foundation of China （Grant No 30600784） and the Knowledge Innovation Program of the Chinese Academy of Sciences, SIMM0709Q.N-18 （Grant No OTG602R012） We thank Dr David L BURK and Dr Prof Albert M BER-GHUIS （McGill University, Canada） for reading the manuscript and for helpful discussions. We thank ChemAxon Inc for providing the JAVA software packages JChem and Marvin.; Aim： The search for molecules whose bioactivities are similar to those of given compounds or to optimize the initial lead compounds from high throughput screening has attracted increasing interest in recent years. Ou...; 关键词：CHEMOINFORMATICS privileged structure scaffold database molecular hopping

Transport and metabolism of flavonoids from Chinese herbal remedy Xiaochaihu-tang across human intestinal Caco-2 cell monolayers被引量：14: 《Acta Pharmacologica Sinica》2008年第9期1086-1093,共8页Jie-yu DAI Jun-ling YANG Chuan LI; Supported by the National Natural Science Foundation of China （No 30271596）, the Chinese Ministry of Science and Technology （No 2004CB518902 and 2005CB523403）, and the Science ＆ Technology Commission of Shanghai Municipality （No 01DJ19008 and 04DZ19215）. Chuan LI designed research; Jie-yu DAI and Jun-ling YANG performed research;Chuan LI, Jie-yu DAI, and Junling YANG analyzed data; Chuan LI wrote the paper.; Aim： To investigate the limiting factors for oral bioavailability of flavonoids derived from the Chinese herbal remedy Xiaochaihu-tang. The investigational flavonoids included baicalin, wogonoside, oroxylin-A 7-O-β-...; 关键词：Caco-2 cell monolayer CHEMOINFORMATICS TRANSPORT EFFLUX METABOLISM flavonoid Xiaochaihu-tang.

Announcing a Special Issue on Chemoinformatics and Chemometrics in Science in China Series B: Chemistry: 《Chinese Science Bulletin》2008年第17期2611-2611,共1页; Scheduled for vol. 51 issue 8, August 2008 Chemoinformatics and chemometrics are the use of informatics methodology to investigate chemical problems, existing at the interface between chemistry, biology, material scie...; 关键词：Announcing a Special Issue on Chemoinformatics and Chemometrics in Science in China Series B CHEMISTRY

Chemoinformatics-an important scientific discipline: 《计算机与应用化学》2005年第10期827-831,共5页Johann Gasteiger; Chemoinformatics is the application of informatics methods to solve chemical problems. Although this term was introduced only a few years ago, this field has a long history with its roots going back more than 40 years...; 关键词：化学信息学科建设分析化学信息技术素质教育

CHEMOINFORMATICS