Matrix Representation of 3D Small Molecule Learning from Physical Fields by Deep Neural Network

来源 :2019中国化学会第十五届全国计算(机)化学学术会议 | 被引量 : 0次 | 上传用户：wuwei72323

【摘要】

：

【作者】

：

Yanxing Wang Jianxing Hu Yibo Li Hongwei Jin Liangren Zhang Zhenming Liu

【机构】

：

State Key Laboratory of Natural and Biomimetic Drugs,School of Pharmaceutical Sciences,Peking Univer

【出处】

：

2019中国化学会第十五届全国计算(机)化学学术会议

【发表日期】

：

2019年3期

【关键词】

：

Deep Learning Molecular Fingerprint Physical Fields

下载到本地 , 更方便阅读

下载此文赞助VIP

声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架

论文部分内容阅读

　　Many helpful theories that have been facilitating drug discovery are based on physical fields,for example,pharmacophore theory is based on chemical bonding and chemical bonding ultimately depends on the physical fields,namely the electron density fields and electrostatic potential fields.

其他文献

Machine Learning for Classification of Bioactivity and Clustering of Structure on Cyclooxygenase-2 I

Cyclooxygenase-2(COX-2)is an inducible form of the COX enzyme,and is an important target of Nonsteroidal Anti-Inflammatory Drugs(NSAIDs).

会议

cyclooxygenase-2 inhibitorsupport vector machinerandom foreststructures clust

Effect of Solute Polarity on Interfacial Solvation:a Molecular Dynamics Study

The solvation structure and dynamics of organic molecules at liquid-solid interfaces have great implications in chromatography and heterogeneous catalysis.

会议

Molecular DynamicsUmbrella samplingMethanol-Silica InterfaceInterfacial Solva

MCR-ALS在代谢组学中的应用及需要注意的问题

MCR-ALS(多元曲线分辨-交替最小二乘)作为一种双线性方法在过去的二十年中发挥了重要的作用，能够帮助研究者在复杂体系分析中获取具有理化意义的信息，取得体系中主成分的纯信号及其相对贡献或浓度。

会议

MCR-ALS代谢组学约束旋转模糊

Quantitative Structure-Activity Relationship(QSAR)models on HIV-1 protease inhibitors by machine lea

HIV-1 protease inhibitors(PIs)make a vital contribution on highly active antiretroviral therapy(HAART)of human immunodeficiency virus(HIV).

会议

HIV-1 protease inhibitors (HIV-1 PIs)Quantitative Structure-Activity Relationsh

FungiPAD:A Free Web Tool for Compound Property Evaluation and Fungicide-Likeness Analysis

The increasing prevalence of fungal diseases,continual development of resistance,and stringent environmental regulations have revealed an urgent need to develop more selective,safer,resistance-breakin

会议

fungicide-likenessqualitative analysisquantitative analysisphysicochemical pr

Development of a Web-Based Laboratory Class to Reduce the Challenges in Teaching Fragment-Based Drug

Fragment-based drug design(FBDD)is a promising methodology to find quality drug leads.It is important in the curriculum of a drug design course due to its impact on drug discovery.

会议

Graduate Education/ResearchChemoinformaticsInternet/Web-Based LearningMedicin

Insights into the mechanism of Huangqi decoction(HQD)by means of metabolomics and network pharmacolo

Huangqi decoction(HQD)consists of Radix Astragali(RA)and Radix Glycyrrhizae(RG)in a ratio of 6:1,which has been used to treat liver fibrosis for many years.

会议

Huangqi decoctionMechanism of actionLiver fibrosisMetabolomicsNetwork pharma

Discovery,synthesis and biological evaluation of selective MAO inhibitors employing Three-Dimensiona

Monoamine oxidase(MAO)is a flavin adenine dinucleotide(FAD)containing enzyme bound in the mitochondrial outer membrane by a transmembrane helix.

会议

BRS-3Dselective monoamine oxidase inhibitorsSAR analysismolecular dynamics si

新型吲哚烷基哌嗪类高选择性5-HT1A受体激动剂的设计和机制研究

五羟色胺是中枢神经系统中一种重要的神经递质，参与并调节人的正常情感、睡眠、记忆、情绪等脑活动，五羟色胺通过至少14个不同的受体亚型产生多种生理学效应[1]。

会议

吲哚烷基哌嗪高选择性激动剂5-HT1A受体药物设计分子动力学模拟

生物分子网络的分析与研究

在生物系统中包含很多不同层面和不同组织形式的网络。目前，基因转录网络、生物代谢与信号传导网络、蛋白质相互作用网络是最常见的生物网络。这些网络通常由许多不同的参与生物过程的分子元件组成，其中最重要的元件是基因和蛋白质。因此，系统全面地研究各生物大分子及其之间存在的相互作用成为“后基因组”研究的关键目标，对疾病研究、新药开发、生命起源等诸多研究领域都具有重要的理论意义和实用价值。

会议

生物分子网络扑拓参数

Matrix Representation of 3D Small Molecule Learning from Physical Fields by Deep Neural Network

其他学术论文