CHEMINFORMATICS

作品数：8被引量：7H指数：1
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相关领域：医药卫生更多>>
相关作者：卢峰严鑫更多>>
相关机构：中山大学北京大学中国科学院更多>>
相关期刊：《Natural Therapy Advances》《Open Journal of Physical Chemistry》《Computational Molecular Bioscience》《Journal of Chinese Pharmaceutical Sciences》更多>>
相关基金：国家自然科学基金国家重点基础研究发展计划更多>>
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Comment on “Flexible scaffold-based cheminformatics approach for polypharmacological drug design”
《Natural Therapy Advances》2024年第4期21-22,共2页Jun Kang 
Recently,a breakthrough article by Chen et al.,“Flexible scaffold-based cheminformatics approach for polypharmacological drug design”was published in Cell.This work focuses on polypharmacological drugs(PPD)and innov...
关键词：DRUG PHARMACOLOGICAL INVOLVEMENT 
Parallel screening and cheminformatics modeling of flavonoid activated aptasensors
《Synthetic and Systems Biotechnology》2022年第4期1148-1158,共11页Yu Xiu Ni Zhang Pranesha Prabhakaran Sungho Jang Qipeng Yuan Curt MBreneman Gyoo Yeol Jung Wanwipa Vongsangnak Mattheos A.G.Koffas 
This work was supported by the Global Research Laboratory Program(NRF 2016K1A1A2912829)through the National Research Foundation of Korea(NRF);This work was also supported by the National Natural Science Foundation of China(grant number 21636001);Research Program of Beijing Municipal Education Commission(grant number KM201911417012);This work was also financially supported by the Office of the Ministry of Higher Education,Science,Research and Innovation;the Thailand Science Research and Innovation through the Kasetsart University Reinventing University Program 2021 and Department of Zoology,Faculty of Science,Kasetsart University;P.P.would like to acknowledge the supports provided by the International Affairs under the scholarship program of ASEAN+6 and Interdisciplinary Graduate Program in Bioscience in Kasetsart University.
A parallel screening of 27 different flavonoids and chalcones was conducted using 6 artificial naringenin-activated riboswitches(M1,M2,M3,O,L and H).A quantitative structure-property relationship approach was applied ...
关键词：RIBOSWITCH RNA device FLAVONOIDS Structure-property relationships Physicochemical properties 
Deep Learning in Medical Imaging and Drug Design
《Journal of Human Physiology》2020年第2期32-37,共6页Surayya Ado Bala Shri Ojha Kant Adamu Garba 
Over the last decade,deep learning(DL)methods have been extremely successful and widely used in almost every domain.Researchers are now focusing on the convergence of medical imaging and drug design using deep learnin...
关键词：Deep learning Medical imaging Drugs design CHEMINFORMATICS 
Chemoinformatic Resources for Organometallic Drug Discovery
《Computational Molecular Bioscience》2020年第1期1-11,共11页José L. Medina-Franco Yesenia Cruz-Lemus Yazmin Percastre-Cruz 
Medicinal Organometallic Chemistry keeps contributing to drug discovery efforts including the development of diagnostic compounds. Despite the limiting issues of metal-based molecules, e.g., such as toxicity, there ar...
关键词：CHEMINFORMATICS Chemical Space D-InoDB Drug Discovery MEDICINAL ORGANOMETALLIC CHEMISTRY MEDICINAL INORGANIC CHEMISTRY Metal-Based Compounds STRUCTURE-ACTIVITY Relationships 
A High-Performance and Flexible Chemical Structure&Data Search Engine Built on CouchDB&ElasticSearch被引量：5
《Chinese Journal of Chemical Physics》2018年第3期341-349,368,共10页Ren-zhi Li Bo-jie Li Guo-zhen Zhang Jun Jiang Yi Luo 
This work was supported by the National Natural Science Foundation of China,the Ministry of Science and Technology of China,and the Swedish Research Council.
Computer-assisted chemical structure searching plays a critical role for efficient structure screening in cheminformatics. We designed a high-performance chemical structure & data search engine called DCAIKU, built on...
关键词：SEARCH ENGINE CHEMINFORMATICS Structural SEARCH Schema-less DATABASES 
Cheminformatics analysis of natural products and indication distribution prediction被引量：1
《Journal of Chinese Pharmaceutical Sciences》2017年第9期635-641,共7页Xin Zhou Yibo Li Chuanyu Lv Zhenming Liu Liangren Zhang 
The National Natural Science Foundation of China(Grant No.21572010B020601)
As a valuable resource for drug discovery, natural products remain largely unexplored. The cheminformatics analysis of natural product databases could help us know better about natural products, providing valuable inf...
关键词：Natural products Feature analysis Indication prediction 
Cheminformatics analysis of the Chinese National Compound Library of Peking University被引量：1
《Journal of Chinese Pharmaceutical Sciences》2016年第9期669-675,共7页Jianxing Hu Chuanyu Lv Zhenming Liu Liangren Zhang 
National High Technology Research and Development Program 863(Grant No.2012AA020308);grants from National Natural Science Foundation of China(Grant No.21272017);"Significant new drugs creation" special science and Technology Major project for Chinese National Chemical Library(CNCL)
The Chinese National Compound Library of Peking University （PKU-CNCL） is a new high-throughput screening collection aimed at driving precompetitive drug discovery and target validation, and is one of satellite libra...
关键词：Compound Library Cheminforrnatics DIVERSITY Scaffolds INDICATIONS 
A Slightly Modified Expression of the Polar Surface Area Applied to an Olfactory Study
《Open Journal of Physical Chemistry》2013年第4期150-156,共7页Paul Laffort 
The polar surface area of a molecule is currently defined as the surface sum over all polar atoms, primarily oxygen and nitrogen, also including their attached hydrogens (named PSA1 in the present study). Some authors...
关键词：Polar Surface Area QSAR CHEMINFORMATICS OLFACTION HONEY-BEE PSYCHOPHYSICS 
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