Prediction of African Swine Fever Virus Inhibitors by Molecular Docking-Driven Machine Learning Models

African swine fever virus (ASFV) causes a highly contagious and severe hemorrhagic viral disease with high mortality in domestic pigs of all ages. Although the virus is harmless to humans, the ongoing ASFV epidemic could have severe economic consequences for global food security. Recent studies have found a few antiviral agents that can inhibit ASFV infections. However, currently, there are no vaccines or antiviral drugs. Hence, there is an urgent need to identify new drugs to treat ASFV. Based on the structural information data on the targets of ASFV, we used molecular docking and machine learning models to identify novel antiviral agents. We confirmed that compounds with high affinity present in the region of interest belonged to subsets in the chemical space using principal component analysis and k-means clustering in molecular docking studies of FDA-approved drugs. These methods predicted pentagastrin as a potential antiviral drug against ASFVs. Finally, it was also observed that the compound had an inhibitory effect on AsfvPolX activity. Results from the present study suggest that molecular docking and machine learning models can play an important role in identifying potential antiviral drugs against ASFVs.     

A Multi-Objective Approach for Drug Repurposing in Preeclampsia

Preeclampsia is a hypertensive disorder that occurs during pregnancy. It is a complex disease with unknown pathogenesis and the leading cause of fetal and maternal mortality during pregnancy. Using all drugs currently under clinical trial for preeclampsia, we extracted all their possible targets from the DrugBank and ChEMBL databases and labeled them as “targets”. The proteins labeled as “off-targets” were extracted in the same way but while taking all antihypertensive drugs which are inhibitors of ACE and/or angiotensin receptor antagonist as query molecules. Classification models were obtained for each of the 55 total proteins (45 targets and 10 off-targets) using the TPOT pipeline optimization tool. The average accuracy of the models in predicting the external dataset for targets and off-targets was 0.830 and 0.850, respectively. The combinations of models maximizing their virtual screening performance were explored by combining the desirability function and genetic algorithms. The virtual screening performance metrics for the best model were: the Boltzmann-Enhanced Discrimination of ROC (BEDROC)_α=160.9 = 0.258, the Enrichment Factor (EF)_1% = 31.55 and the Area Under the Accumulation Curve (AUAC) = 0.831. The most relevant targets for preeclampsia were: AR, VDR, SLC6A2, NOS3 and CHRM4, while ABCG2, ERBB2, CES1 and REN led to the most relevant off-targets. A virtual screening of the DrugBank database identified estradiol, estriol, vitamins E and D, lynestrenol, mifrepristone, simvastatin, ambroxol, and some antibiotics and antiparasitics as drugs with potential application in the treatment of preeclampsia.     

医学留学生化学实验全英文教学资源建设与实践*

针对目前化学实验全英文在线教学资源匹配度较低、相对匮乏等问题,以医学留学生为中心,建设了有声课件、模块化实景实验操作视频以及测试题库3种不同类型的化学实验全英文教学资源,通过资源的线下使用和基于雨课堂的在线预习,实现从“集中、定时、定点”的传统教学模式向“模块化、碎片化、信息化”的混合教学模式转变,可以丰富教学资源和教学手段,改进教学秩序,提高医学留学生化学知识和技能学习的积极性和主动性,使“教”“学”良性循环,可切实提高化学实验国际化教学质量。     

稀疏阈值的超分辨率图像重建

为了解决基于字典学习的超分辨重构算法耗时过长的问题,提出了基于稀疏阈值模型的图像超分辨率重建方法。首先,将联合字典理论与图像块稀疏阈值方法相结合,训练得到高、低分辨率过完备图像字典对。接着,通过稀疏阈值OMP算法对图像特征块进行稀疏表示。然后,通过高分辨率字典重构出初始的超分辨图像。最后,通过改进迭代反投影算法对初始的超分辨图像进行全局优化,从而进一步提高图像重构质量。实验结果表明,超分辨图像重构平均峰值信噪比(PSNR)为30.1 d B,平均结构自相似度(SSIM)为0.937 9,平均计算时间为10.2 s。有效提高了超分辨重构的速度,改善了重构高分辨图像的质量。     

An infrared small target detection algorithm based on high-speed local contrast method

Small-target detection in infrared imagery with a complex background is always an important task in remote sensing fields. It is important to improve the detection capabilities such as detection rate, false alarm rate, and speed. However, current algorithms usually improve one or two of the detection capabilities while sacrificing the other. In this letter, an Infrared (IR) small target detection algorithm with two layers inspired by Human Visual System (HVS) is proposed to balance those detection capabilities. The first layer uses high speed simplified local contrast method to select significant information. And the second layer uses machine learning classifier to separate targets from background clutters. Experimental results show the proposed algorithm pursue good performance in detection rate, false alarm rate and speed simultaneously.     

基于语义的软件服务故障自动诊断模型

模仿学习是机器人仿生机制研究的主要内容之一,即通过观察、理解、学习、模仿示教行为实现机器人的仿生特性。基于高斯过程分别表达采集离散示教信号所构成的示教轨迹和含有未知参数策略的模仿轨迹,构建模仿学习方法框架,将概率模型匹配引入到模仿学习中,以KL散度为代价函数比较两种轨迹的概率分布,运用梯度下降法寻求使KL散度最小的最优模仿控制策略,将策略应用于模仿机器人以完成与示教相同的模仿任务。以关节型机器人的机械臂摆动行为模仿为学习任务进行仿真,结果表明基于概率轨迹匹配的模仿学习方法能够实现机械臂摆动行为模仿,学习过程较传统方法简易且学习效果较好。     

纯电动汽车磷酸铁锂电池组的建模及优化

鉴于传统神经网络和支持向量机机理复杂、计算量大的缺陷,很难实时跟踪磷酸铁锂电池组复杂快速的内部反应,影响电池荷电状态的估算精度,提出应用一种简单、有效的极限学习机对一额定容量为100Ah、额定电压为72V的纯电动汽车磷酸铁锂电池组建模,并分别与BP神经网络、RBF神经网络、支持向量机进行对比。随后,以学习时间和泛化性能为优化目标,应用粒子群方法寻找最佳隐层节点个数。结果表明,基于极限学习机的磷酸铁锂电池组模型的学习时间、泛化性能优于BP神经网络、RBF神经网络、支持向量机;隐层节点优化后,模型的学习时间和泛化性能达到最优。     

糖厂澄清工段生产指标建模及操作参数优化

针对亚法糖厂澄清工段清汁色值和清汁残硫量难以在线测量的问题,提出了一种基于人工蜂群优化的在线极限学习机软测量方法。先用核主元分析法确定影响清汁质量的关键参数,建立基于在线极限学习机的软测量模型。同时利用人工蜂群算法对在线极限学习机的隐层参数进行寻优,优化所建模型。最后,使用带约束的粒子群对软测量模型进行优化求解,得到典型工况下的最优操作设定值,为后续工况操作提供参考依据。仿真结果表明,基于人工蜂群优化的在线极限学习机模型能够准确地预测清汁色值和残硫量,同时基于此模型优化的操作参数设定值能够达到期望的指标。     

An intercausal cancellation model for Bayesian-network engineering

When constructing Bayesian networks with domain experts, network engineers often use the noisy-OR model, and causal interaction models more generally, to alleviate the burden of probability elicitation: the use of such a model serves to reduce the number of probabilities to be elicited on the one hand, and on the other hand forestalls experts having to give assessments for probabilities with compound conditions which they feel are hard to envision. Recently, we have shown that ill-considered use of the noisy-OR model specifically can substantially decrease a network's performance, especially in domains in which causal mechanisms include cancellation effects. Motivated by this observation, we designed a new causal interaction model, with the same engineering advantages as the noisy-OR model, to describe such effects. We detail properties of our intercausal cancellation model, and compare it against existing causal interaction models. We further illustrate the application of our model in the real-world domain of pharmacology.