The development of deep learning has made non-biochemical methods for molecular property prediction screening a reality,which can increase the experimental speed and reduce the experimental cost of relevant experiment...The development of deep learning has made non-biochemical methods for molecular property prediction screening a reality,which can increase the experimental speed and reduce the experimental cost of relevant experiments.There are currently two main approaches to representing molecules:(a)representing molecules by fixing molecular descriptors,and(b)representing molecules by graph convolutional neural networks.Currently,both of these Representative methods have achieved some results in their respective experiments.Based on past efforts,we propose a Dual Self-attention Fusion Message Neural Network(DSFMNN).DSFMNN uses a combination of dual self-attention mechanism and graph convolutional neural network.Advantages of DSFMNN:(1)The dual self-attention mechanism focuses not only on the relationship between individual subunits in a molecule but also on the relationship between the atoms and chemical bonds contained in each subunit.(2)On the directed molecular graph,a message delivery approach centered on directed molecular bonds is used.We test the performance of the model on eight publicly available datasets and compare the performance with several models.Based on the current experimental results,DSFMNN has superior performance compared to previous models on the datasets applied in this paper.展开更多
数学建模与模拟(modeling and simulation,M&S)是药代动力学(药动学)与药效动力学(药效学)中重要的定量研究方法,在研究药物的处置和作用的机理、治疗药物监测及新药开发中发挥越来越重要的作用。但目前国内该领域的研究尚不多,有...数学建模与模拟(modeling and simulation,M&S)是药代动力学(药动学)与药效动力学(药效学)中重要的定量研究方法,在研究药物的处置和作用的机理、治疗药物监测及新药开发中发挥越来越重要的作用。但目前国内该领域的研究尚不多,有待大力发展。另外,M&S涉及的数学知识较多,造成研究者阅读文献和实际应用的困难。本系列文章简要介绍M&S的一些基本概念及重要原理,供读者参考。本部分着重说明了数学模型的定义、特点、分类,以及建模解决实际问题的基本思路。展开更多
目的:系统评价脉络宁注射液治疗脑梗死的有效性和安全性。方法:应用国际Cochrane协作网系统方法评价脉络宁注射液治疗脑梗死的临床随机对照试验(RCT)。计算机检索Cochrane临床对照试验资料库,纳入脉络宁注射液治疗脑梗死的RCT。由两名...目的:系统评价脉络宁注射液治疗脑梗死的有效性和安全性。方法:应用国际Cochrane协作网系统方法评价脉络宁注射液治疗脑梗死的临床随机对照试验(RCT)。计算机检索Cochrane临床对照试验资料库,纳入脉络宁注射液治疗脑梗死的RCT。由两名评价者独立提取资料并进行质量评估。试验数据的统计分析采用Cochrane协作网提供的Rev Man 5.0.17.0软件。结果:最终纳入了13个RCT并对其疗效进行了Meta分析,表明脉络宁注射液治疗脑梗死与对照组相比,疗效差异有统计学意义[OR 4.01,95%CI(2.75,5.84),P<0.00001];均未报道脉络宁注射液引起的严重系统性不良反应。结论:现有临床证据表明,脉络宁注射液治疗脑梗死的有效性和安全性相比,疗效可能优于对照组,但不是肯定的结论。展开更多
数学建模与模拟(modeling and simulation,M&S)是药代动力学(药动学)与药效动力学(药效学)中重要的定量研究方法,在研究药物的处置和作用的机理、治疗药物监测及新药开发中发挥越来越重要的作用。但目前国内该领域的研究尚不多,有...数学建模与模拟(modeling and simulation,M&S)是药代动力学(药动学)与药效动力学(药效学)中重要的定量研究方法,在研究药物的处置和作用的机理、治疗药物监测及新药开发中发挥越来越重要的作用。但目前国内该领域的研究尚不多,有待大力发展。另外,M&S涉及的数学知识较多,造成研究者阅读文献和实际应用的困难。本系列文章简要介绍M&S的一些基本概念及重要原理,供读者参考。本部分着重讨论模型开发过程及拟合优度标准的有关问题。展开更多
文摘The development of deep learning has made non-biochemical methods for molecular property prediction screening a reality,which can increase the experimental speed and reduce the experimental cost of relevant experiments.There are currently two main approaches to representing molecules:(a)representing molecules by fixing molecular descriptors,and(b)representing molecules by graph convolutional neural networks.Currently,both of these Representative methods have achieved some results in their respective experiments.Based on past efforts,we propose a Dual Self-attention Fusion Message Neural Network(DSFMNN).DSFMNN uses a combination of dual self-attention mechanism and graph convolutional neural network.Advantages of DSFMNN:(1)The dual self-attention mechanism focuses not only on the relationship between individual subunits in a molecule but also on the relationship between the atoms and chemical bonds contained in each subunit.(2)On the directed molecular graph,a message delivery approach centered on directed molecular bonds is used.We test the performance of the model on eight publicly available datasets and compare the performance with several models.Based on the current experimental results,DSFMNN has superior performance compared to previous models on the datasets applied in this paper.
文摘数学建模与模拟(modeling and simulation,M&S)是药代动力学(药动学)与药效动力学(药效学)中重要的定量研究方法,在研究药物的处置和作用的机理、治疗药物监测及新药开发中发挥越来越重要的作用。但目前国内该领域的研究尚不多,有待大力发展。另外,M&S涉及的数学知识较多,造成研究者阅读文献和实际应用的困难。本系列文章简要介绍M&S的一些基本概念及重要原理,供读者参考。本部分着重说明了数学模型的定义、特点、分类,以及建模解决实际问题的基本思路。
文摘目的:系统评价脉络宁注射液治疗脑梗死的有效性和安全性。方法:应用国际Cochrane协作网系统方法评价脉络宁注射液治疗脑梗死的临床随机对照试验(RCT)。计算机检索Cochrane临床对照试验资料库,纳入脉络宁注射液治疗脑梗死的RCT。由两名评价者独立提取资料并进行质量评估。试验数据的统计分析采用Cochrane协作网提供的Rev Man 5.0.17.0软件。结果:最终纳入了13个RCT并对其疗效进行了Meta分析,表明脉络宁注射液治疗脑梗死与对照组相比,疗效差异有统计学意义[OR 4.01,95%CI(2.75,5.84),P<0.00001];均未报道脉络宁注射液引起的严重系统性不良反应。结论:现有临床证据表明,脉络宁注射液治疗脑梗死的有效性和安全性相比,疗效可能优于对照组,但不是肯定的结论。
文摘数学建模与模拟(modeling and simulation,M&S)是药代动力学(药动学)与药效动力学(药效学)中重要的定量研究方法,在研究药物的处置和作用的机理、治疗药物监测及新药开发中发挥越来越重要的作用。但目前国内该领域的研究尚不多,有待大力发展。另外,M&S涉及的数学知识较多,造成研究者阅读文献和实际应用的困难。本系列文章简要介绍M&S的一些基本概念及重要原理,供读者参考。本部分着重讨论模型开发过程及拟合优度标准的有关问题。
