support vector regression

支持向量回归
  • 文章类型: Journal Article
    在最近的研究中,在具有复杂结构的大型数据集中,人工智能和机器学习方法比其他预测方法具有更高的精度。而不是统计方法,人工智能,由于在多参数和多变量问题中难以构建数学模型,因此使用了机器学习。在这项研究中,通过机器学习模型,使用生活在Apolyont湖中的窄爪小龙虾种群中的雄性和雌性小龙虾的测量数据,对长度-重量关系和肉类生产率进行了预测。使用不同年份的1416只小龙虾的生长性能和形态特征创建数据集,以确定长度-重量关系和长度-肉产量。统计方法,人工智能,由于在多参数和多变量问题中难以构建数学模型,因此使用了机器学习。分析结果表明,在可持续渔业的未来规划研究中,大多数模型被设计为替代传统估计方法,水产养殖,和自然源管理是有效的机器学习和人工智能。将七种不同的机器学习算法应用于数据集,并评估了男性和女性个体的长度-重量关系和长度-肉产量。支持向量回归(SVR)实现了最佳的预测性能精度,男性和女性的长度-体重值为0.996和0.992,雄性和雌性的长度肉产量分别为0.996和0.995。结果表明,在精度方面,SVR优于其他所有场景,灵敏度,和特异性指标。
    In recent studies, artificial intelligence and machine learning methods give higher accuracy than other prediction methods in large data sets with complex structures. Instead of statistical methods, artificial intelligence, and machine learning are used due to the difficulty of constructing mathematical models in multi-parameter and multivariate problems. In this study, predictions of length-weight relationships and meat productivity were generated by machine learning models using measurement data of male and female crayfish in the narrow-clawed crayfish population living in Apolyont Lake. The data set was created using the growth performance and morphometric characters from 1416 crayfish in different years to determine the length-weight relationship and length-meat yield. Statistical methods, artificial intelligence, and machine learning are used due to the difficulty of constructing mathematical models in multi-parameter and multivariate problems. The analysis results show that most models designed as an alternative to traditional estimation methods in future planning studies in sustainable fisheries, aquaculture, and natural sources management are valid for machine learning and artificial intelligence. Seven different machine learning algorithms were applied to the data set and the length-weight relationships and length-meat yields were evaluated for both male and female individuals. Support vector regression (SVR) has achieved the best prediction performance accuracy with 0.996 and 0.992 values for the length-weight of males and females, with 0.996 and 0.995 values for the length-meat yield of males and females. The results showed that the SVR outperforms the others for all scenarios regarding the accuracy, sensitivity, and specificity metrics.
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  • 文章类型: Journal Article
    慢性神经性疼痛一直是致残的突出原因之一,针灸在治疗中显示出了希望。本研究旨在表征针刺对慢性神经病理性疼痛的调节作用,并探讨相关的脑功能变化。将60例慢性坐骨神经痛患者分为针刺组和假针刺组,在4周内接受10次治疗。腿部疼痛的视觉模拟量表(VAS),Oswestry残疾指数(ODI),在基线和治疗后评估静息态功能磁共振图像.然后,我们进行了低频波动幅度分数(fALFF)和支持向量回归(SVR)分析.与假针灸相比,针刺症状明显改善,包括腿部疼痛和ODI的VAS。此外,针刺显示右顶叶上小叶(SPL)和右中央后回(PoCG)的fALFF增加。此外,实际的4周ODI值与基于正确SPLfALFF和基线临床测量的SVR预测值呈正相关.这些结果表明,右SPL和右PoCG的自发神经活动可能参与了慢性神经性疼痛中针刺的调节。此外,右SPL的自发神经活动可作为针灸治疗反应的预测因子。试验登记号:中国临床试验注册中心,ChiCTR2100044585,http://www.chictr.org.前言:这项临床神经影像学研究阐明了针刺治疗慢性坐骨神经痛的神经基础。神经学指标和临床测量可作为针刺反应的潜在预测因子。这项研究结合了神经影像学和人工智能技术,以突出针灸治疗慢性神经性疼痛的潜力。
    Chronic neuropathic pain has been one of the prominent causes of disability, and acupuncture has shown promise in treatment. The present study aimed to characterize acupuncture modulation of chronic neuropathic pain and explore the related functional brain changes. Sixty chronic sciatica patients were divided into acupuncture group or sham acupuncture group and received 10 sessions of treatment during 4 weeks. The Visual Analog Scale (VAS) for leg pain, Oswestry Disability Index (ODI), and resting-state functional magnetic resonance images were assessed at baseline and after treatment. Then, fractional amplitudes of low-frequency fluctuations (fALFF) and support vector regression (SVR) analyses were performed. Compared to sham acupuncture, acupuncture significantly improved symptoms, including VAS for leg pain and ODI. In addition, acupuncture exhibited increased fALFF of the right superior parietal lobule (SPL) and right postcentral gyrus (PoCG). Furthermore, the actual 4-week ODI values were positively correlated with the SVR predicted values based on the right SPL fALFF and baseline clinical measurements. These results indicate that the spontaneous neural activity of the right SPL and right PoCG may be involved in the modulation of acupuncture in chronic neuropathic pain. In addition, the spontaneous neural activity of the right SPL might be used as the predictor of response to acupuncture therapy. TRIAL REGISTRATION NUMBER: Chinese Clinical Trial Registry, ChiCTR2100044585, http://www.chictr.org.cn PERSPECTIVE: This clinical neuroimaging study elucidated the neural basis of acupuncture in chronic sciatica. Neurological indicators and clinical measurements could be used as potential predictors of acupuncture response. This study combines neuroimaging and artificial intelligence techniques to highlight the potential of acupuncture for the treatment of chronic neuropathic pain.
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  • 文章类型: Journal Article
    对可持续材料的不断增长的需求大大增加了对生物复合材料的兴趣,由可再生原料制成,具有优异的机械性能。机器学习(ML)的使用可以提高我们对其机械行为的理解,同时节省成本和时间。在这项研究中,使用ML算法研究了创新的生物复合材料夹层结构在准静态平面外压缩下的力学行为,以分析几何变化对承载能力的影响。采用了针对压缩载荷的实验机械测试的综合数据集,评估三个ML模型-广义回归神经网络(GRNN),极限学习机(ELM),和支持向量回归(SVR)。性能指标,如R平方(R2),平均绝对误差(MAE),和均方根误差(RMSE)用于比较模型。结果表明,在训练数据集中,RMSE为0.0301,MAE为0.0177,R2为0.9999的GRNN模型,测试集中的RMSE为0.0874,MAE为0.0489,R2为0.9993具有较高的预测准确性。相比之下,ELM模型表现出中等性能,而SVR模型在RMSE下的精度最低,MAE,训练的R2值为0.5769、0.3782和0.9700,和RMSE,MAE,测试的R2值为0.5980、0.3976和0.9695,这表明它在预测生物复合结构的力学行为方面的有效性有限。非线性载荷-位移行为,包括临界峰值和波动,GRNN模型有效地捕获了训练和测试数据集。说明了从SVR到ELM再到GRNN的模型性能的逐步提高,强调机器学习模型在捕获详细非线性关系方面的复杂性和能力。Taylor图和Williams图证实了GRNN模型的优越性能和泛化能力,由于大多数测试样本属于适用性领域,表明对新的有很强的泛化,看不见的数据结果表明,使用先进的ML模型可以准确预测生物复合材料的力学行为,在可持续材料领域实现更有效和更具成本效益的开发和优化过程。
    The growing demand for sustainable materials has significantly increased interest in biocomposites, which are made from renewable raw materials and have excellent mechanical properties. The use of machine learning (ML) can improve our understanding of their mechanical behavior while saving costs and time. In this study, the mechanical behavior of innovative biocomposite sandwich structures under quasi-static out-of-plane compression was investigated using ML algorithms to analyze the effects of geometric variations on load-bearing capacities. A comprehensive dataset of experimental mechanical tests focusing on compression loading was employed, evaluating three ML models-generalized regression neural networks (GRNN), extreme learning machine (ELM), and support vector regression (SVR). Performance indicators such as R-squared (R2), mean absolute error (MAE), and root mean square error (RMSE) were used to compare the models. It was shown that the GRNN model with an RMSE of 0.0301, an MAE of 0.0177, and R2 of 0.9999 in the training dataset, and an RMSE of 0.0874, MAE of 0.0489, and R2 of 0.9993 in the testing set had a higher predictive accuracy. In contrast, the ELM model showed moderate performance, while the SVR model had the lowest accuracy with RMSE, MAE, and R2 values of 0.5769, 0.3782, and 0.9700 for training, and RMSE, MAE, and R2 values of 0.5980, 0.3976 and 0.9695 for testing, suggesting that it has limited effectiveness in predicting the mechanical behavior of the biocomposite structures. The nonlinear load-displacement behavior, including critical peaks and fluctuations, was effectively captured by the GRNN model for both the training and test datasets. The progressive improvement in model performance from SVR to ELM to GRNN was illustrated, highlighting the increasing complexity and capability of machine learning models in capturing detailed nonlinear relationships. The superior performance and generalization ability of the GRNN model were confirmed by the Taylor diagram and Williams plot, with the majority of testing samples falling within the applicability domain, indicating strong generalization to new, unseen data. The results demonstrate the potential of using advanced ML models to accurately predict the mechanical behavior of biocomposites, enabling more efficient and cost-effective development and optimization processes in the field of sustainable materials.
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  • 文章类型: Journal Article
    在本文中,一种新颖的飞蛾火焰优化(MFO)算法,即多改进策略增强的MFO算法(MISMFO)用于求解多核支持向量回归器(MKSVR)中的参数优化,并进一步采用MISMFO-MKSVR模型来处理软件工作量估计问题。在MISMFO,逻辑混沌映射用于增加初始种群多样性,同时进行了突变和火焰数分阶段减少机制,以提高搜索效率,以及自适应权重调整机制,以加速收敛和平衡探索和开发。在15个基准函数和CEC2020测试集上验证了MISMFO模型。结果表明,MISMFO在收敛速度和精度方面优于其他元启发式算法和MFO变体。此外,在5个软件工作量数据集上对MISMFO-MKSVR模型进行了仿真测试,结果表明该模型在软件工作量估计问题上具有更好的性能。MISMFO的Matlab代码可以在https://github.com/loadstar1997/MISMFO找到。
    In this paper, a novel Moth-Flame Optimization (MFO) algorithm, namely MFO algorithm enhanced by Multiple Improvement Strategies (MISMFO) is proposed for solving parameter optimization in Multi-Kernel Support Vector Regressor (MKSVR), and the MISMFO-MKSVR model is further employed to deal with the software effort estimation problems. In MISMFO, the logistic chaotic mapping is applied to increase initial population diversity, while the mutation and flame number phased reduction mechanisms are carried out to improve the search efficiency, as well the adaptive weight adjustment mechanism is used to accelerate convergence and balance exploration and exploitation. The MISMFO model is verified on fifteen benchmark functions and CEC 2020 test set. The results show that the MISMFO has advantages over other meta-heuristic algorithms and MFO variants in terms of convergence speed and accuracy. Additionally, the MISMFO-MKSVR model is tested by simulations on five software effort datasets and the results demonstrate that the proposed model has better performance in software effort estimation problem. The Matlab code of MISMFO can be found at https://github.com/loadstar1997/MISMFO .
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  • 文章类型: Journal Article
    生存模型最近在信用评分中发现了越来越广泛的应用,因为它们能够估计风险随时间的动态。在这项研究中,我们提出了Buckley-James安全样本筛选支持向量回归(BJS4VR)算法,通过结合Buckley-James变换和支持向量回归对大规模生存数据进行建模。与以往的支持向量回归生存模型不同,此处的审查样本是使用审查无偏Buckley-James估计器估算的。然后应用安全样品筛选,从原始数据中丢弃保证在最终最优解处是非活性的样品,以提高效率。在大规模实际贷款俱乐部贷款数据上的实验结果表明,所提出的BJS4VR模型优于现有流行的生存模型,例如RSFM,CoxRidge和CoxBoost在预测精度和时间效率方面。该方法还确定了与信用风险高度相关的重要变量。
    Survival models have found wider and wider applications in credit scoring recently due to their ability to estimate the dynamics of risk over time. In this research, we propose a Buckley-James safe sample screening support vector regression (BJS4VR) algorithm to model large-scale survival data by combing the Buckley-James transformation and support vector regression. Different from previous support vector regression survival models, censored samples here are imputed using a censoring unbiased Buckley-James estimator. Safe sample screening is then applied to discard samples that guaranteed to be non-active at the final optimal solution from the original data to improve efficiency. Experimental results on the large-scale real lending club loan data have shown that the proposed BJS4VR model outperforms existing popular survival models such as RSFM, CoxRidge and CoxBoost in terms of both prediction accuracy and time efficiency. Important variables highly correlated with credit risk are also identified with the proposed method.
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  • 文章类型: Journal Article
    液相色谱方法的预测建模可能是一笔宝贵的资产,可能节省了无数个小时的劳动,同时还减少了溶剂的消耗和浪费。从快速和常规操作收集大量色谱数据的物理化学筛选和初步方法筛选系统等任务特别适用于利用大数据集和受益于预测模型。因此,保留时间预测模型的生成是一个活跃的发展领域。然而,为了让这些预测模型获得接受,研究人员首先必须对模型性能有信心,并且构建它们的计算成本应该是最小的。在这项研究中,开发了一种简单且经济有效的工作流程,用于仅使用分子操作环境2D描述符作为支持向量回归的输入来预测保留时间。此外,我们研究了基于分子描述符空间的模型的相对性能,通过利用均匀流形近似和投影和聚类与高斯混合模型来识别化学上不同的簇。本文概述的结果表明,当与在所有数据上训练的模型相比时,在化学空间中的簇上训练的局部模型表现等效。通过对包含67,950个我们公司专有分析物的综合集合的10倍交叉验证,这些模型的测定系数为0.84,保留时间误差为3%。发现这种有希望的统计显著性从交叉验证转化为对药学相关分析物的外部测试集的前瞻性预测。METLIN的SMRT数据集保留了大型数据集的全局和局部建模的等效性,从而证实了开发的机器学习工作流对全局模型的更广泛适用性。
    The predictive modeling of liquid chromatography methods can be an invaluable asset, potentially saving countless hours of labor while also reducing solvent consumption and waste. Tasks such as physicochemical screening and preliminary method screening systems where large amounts of chromatography data are collected from fast and routine operations are particularly well suited for both leveraging large datasets and benefiting from predictive models. Therefore, the generation of predictive models for retention time is an active area of development. However, for these predictive models to gain acceptance, researchers first must have confidence in model performance and the computational cost of building them should be minimal. In this study, a simple and cost-effective workflow for the development of machine learning models to predict retention time using only Molecular Operating Environment 2D descriptors as input for support vector regression is developed. Furthermore, we investigated the relative performance of models based on molecular descriptor space by utilizing uniform manifold approximation and projection and clustering with Gaussian mixture models to identify chemically distinct clusters. Results outlined herein demonstrate that local models trained on clusters in chemical space perform equivalently when compared to models trained on all data. Through 10-fold cross-validation on a comprehensive set containing 67,950 of our company\'s proprietary analytes, these models achieved coefficients of determination of 0.84 and 3 % error in terms of retention time. This promising statistical significance is found to translate from cross-validation to prospective prediction on an external test set of pharmaceutically relevant analytes. The observed equivalency of global and local modeling of large datasets is retained with METLIN\'s SMRT dataset, thereby confirming the wider applicability of the developed machine learning workflows for global models.
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  • 文章类型: Journal Article
    皮下间质液中葡萄糖的中红外光谱分析已被广泛用作需要通过皮肤穿刺进行血液采样的标准血糖检测的非侵入性替代方法。但是提高这种替代的置信水平仍然是非常可取的。这里,我们证明了在测量和数据管理中具有创新的属性度量,实现了将我们改进的光谱分析的测试结果与标准检测结果相关联的高精度。首先,我们的比较激光散斑对比成像皮下间质液在指尖,鱼际和小鱼际揭示了小鱼际的光谱测量,使用衰减全反射傅里叶变换红外光谱仪,给出比指尖的刻板印象测量更强烈的信号。第二,我们证明了光谱位置和范围的判别选择,为了最小化频谱干扰并最大化信噪比,至关重要。最佳条带固定在1000±3cm-1和1040±3cm-1之间。第三,我们通过对来自四个受试者的光谱数据进行支持向量回归分析,提出了一个个体排他性预测模型。平均预测决定系数,4名受试者的均方根误差和平均绝对误差分别为0.97、0.21mmol/L,0.17mmol/L,分别,在克拉克误差网格的A区的平均概率为100.00%。此外,我们用Bland和Altman图证明,我们提出的模型与便携式血糖仪检测方法具有最高的一致性。
    Mid-infrared spectral analysis of glucose in subcutaneous interstitial fluid has been widely employed as a noninvasive alternative to the standard blood-glucose detection requiring blood-sampling via skin-puncturing, but improving the confidence level of such a replacement remains highly desirable. Here, we show that with an innovative metric of attributes in measurements and data-management, a high accuracy in correlating the test results of our improved spectral analysis to those of the standard detection is accomplished. First, our comparative laser speckle contrast imaging of subcutaneous interstitial fluid in fingertips, thenar and hypothenar reveal that spectral measurements from hypothenar, with an attenuated total reflection Fourier transform infrared spectrometer, give much stronger signals than the stereotype measurements from fingertips. Second, we demonstrate that discriminative selection of the spectral locations and ranges, to minimize spectral interference and maximize signal-to-noise, are critically important. The optimal band is pinned at that between 1000 ± 3 cm-1 and1040 ± 3 cm-1. Third, we propose an individual exclusive prediction model by adopting the support vector regression analysis of the spectral data from four subjects. The average predicted coefficient of determination, root mean square error and mean absolute error of four subjects are 0.97, 0.21 mmol/L, 0.17 mmol/L, respectively, and the average probability of being in Zone A of the Clark error grid is 100.00 %. Additionally, we demonstrate with the Bland and Altman plot that our proposed model has the highest consistency with portable blood glucose meter detection method.
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  • 文章类型: Journal Article
    刀具磨损预测在工业生产中具有重要意义。当前刀具磨损预测方法主要依靠机器学习的间接估计,更侧重于估计当前刀具磨损状态,缺乏对随机不确定性因素的有效量化。为了克服这些缺点,本文提出了一种预测刀具磨损的新方法。在离线阶段,使用布朗运动随机过程对多个退化特征进行建模,并训练SVR模型以映射特征和工具磨损值。在联机阶段,贝叶斯推理用于更新特征退化模型的随机参数,并使用模拟样本估计了特征的未来趋势。将估算结果输入到SVR模型中,以分布密度的形式实现对刀具磨损的提前预测。使用实验工具磨损数据集验证了该方法的有效性。结果表明,该方法在预测精度和稳定性方面具有优越性。
    Tool wear prediction is of great significance in industrial production. Current tool wear prediction methods mainly rely on the indirect estimation of machine learning, which focuses more on estimating the current tool wear state and lacks effective quantification of random uncertainty factors. To overcome these shortcomings, this paper proposes a novel method for predicting cutting tool wear. In the offline phase, the multiple degradation features were modeled using the Brownian motion stochastic process and a SVR model was trained for mapping the features and the tool wear values. In the online phase, the Bayesian inference was used to update the random parameters of the feature degradation model, and the future trend of the features was estimated using simulation samples. The estimation results were input into the SVR model to achieve in-advance prediction of the cutting tool wear in the form of distribution densities. An experimental tool wear dataset was used to verify the effectiveness of the proposed method. The results demonstrate that the method shows superiority in prediction accuracy and stability.
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  • 文章类型: Journal Article
    丘脑下核(STN)的深部脑刺激(DBS)已得到完善,并越来越多地应用于孤立性肌张力障碍患者。然而,手术疗效因患者而异。本研究旨在探讨STN-DBS对孤立性肌张力障碍临床结局的影响因素,建立良好的预测模型。
    在这项前瞻性研究中,我们招募了32例肌张力障碍患者,并在我们中心接受了双侧STN-DBS治疗.评估了他们的基线特征和长达一年的随访结果。重建每个受试者的植入电极,并计算其接触坐标和激活体积。我们探讨了不同临床特征与手术疗效之间的相关性。然后通过支持向量回归(SVR)算法在结果预测中对模型进行训练,并通过交叉验证进行验证。
    患者在STN-DBS后表现出56±25%的平均临床改善,受不同症状形式和激活量的显著影响。最佳目标和激活体积集中位于STN的背侧后部区域。大多数患者对STN-DBS反应迅速,他们一周内的运动评分改善与长期结局高度相关.经过训练的SVR模型,由不同的特征权重贡献,可以达到最大预测精度,平均误差为11±7%。
    STN-DBS在孤立性肌张力障碍患者中表现出显着和快速的治疗效果,可能会影响苍白的纤维。早期改进高度表明最终结果。SVR在结果预测中被证明是有效的。具有主要阶段性和广泛性症状的患者,疾病持续时间较短,从长远来看,较年轻的发病年龄可能更有利于STN-DBS。
    UNASSIGNED: Deep brain stimulation (DBS) of subthalamic nucleus (STN) has been well-established and increasingly applied in patients with isolated dystonia. Nevertheless, the surgical efficacy varies among patients. This study aims to explore the factors affecting clinical outcomes of STN-DBS on isolated dystonia and establish a well-performed prediction model.
    UNASSIGNED: In this prospective study, thirty-two dystonia patients were recruited and received bilateral STN-DBS at our center. Their baseline characteristics and up to one-year follow-up outcomes were assessed. Implanted electrodes of each subject were reconstructed with their contact coordinates and activated volumes calculated. We explored correlations between distinct clinical characteristics and surgical efficacy. Those features were then trained for the model in outcome prediction via support vector regression (SVR) algorithm and testified through cross-validation.
    UNASSIGNED: Patients demonstrated an average clinical improvement of 56 ± 25 % after STN-DBS, significantly affected by distinct symptom forms and activated volumes. The optimal targets and activated volumes were concentratedly located at the dorsal posterior region to STN. Most patients had a rapid response to STN-DBS, and their motor score improvement within one week was highly associated with long-term outcomes. The trained SVR model, contributed by distinct weights of features, could reach a maximum prediction accuracy with mean errors of 11 ± 7 %.
    UNASSIGNED: STN-DBS demonstrated significant and rapid therapeutic effects in patients with isolated dystonia, by possibly affecting the pallidofugal fibers. Early improvement highly indicates the ultimate outcomes. SVR proves valid in outcome prediction. Patients with predominant phasic and generalized symptoms, shorter disease duration, and younger onset age may be more favorable to STN-DBS in the long run.
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  • 文章类型: Journal Article
    为了通过定量构效关系预测咔唑衍生化合物的抗锥虫作用,通过线性方法建立了五个模型,随机森林,径向基核函数支持向量机,线性组合混合核函数支持向量机,和非线性组合混合核函数支持向量机(NLMIX-SVM)。启发式方法和优化的CatBoost被用来选择两个不同的关键描述符集,用于建立线性和非线性模型,分别。采用综合学习粒子群算法对所有非线性模型中的超参数进行优化,算法复杂度低,收敛速度快。此外,模型的健壮性和可靠性经过严格的评估,使用五倍和留一法交叉验证,y-随机化,和统计数据,包括一致性相关系数(CCC),[公式:见正文],[公式:见正文],和[公式:见正文]。在所有的模型中,NLMIX-SVM模型,这是通过支持向量回归使用径向基核函数的非线性组合来建立的,sigmoid核函数,和线性核函数作为一个新的核函数,展示了出色的学习和泛化能力以及鲁棒性:[公式:请参见文本]=0.9581,均方误差(MSE)=0.0199的训练集和[公式:请参见文本]=0.9528,MSE=0.0174的测试集。[公式:见正文],[公式:见正文],CCC,[公式:见正文],[公式:见正文],和[公式:见正文]分别为0.9539、0.8908、0.9752、0.9529、0.9528和0.9633。NLMIX-SVM方法被证明是定量结构-活性关系研究中的一种有前途的方法。此外,分子对接实验分析了新衍生物的性质,并最终发现了一种新的潜在候选药物分子。总之,本研究将为新型抗锥虫药物的设计和筛选提供帮助。
    In order to predict the anti-trypanosome effect of carbazole-derived compounds by quantitative structure-activity relationship, five models were established by the linear method, random forest, radial basis kernel function support vector machine, linear combination mix-kernel function support vector machine, and nonlinear combination mix-kernel function support vector machine (NLMIX-SVM). The heuristic method and optimized CatBoost were used to select two different key descriptor sets for building linear and nonlinear models, respectively. Hyperparameters in all nonlinear models were optimized by comprehensive learning particle swarm optimization with low complexity and fast convergence. Furthermore, the models\' robustness and reliability underwent rigorous assessment using fivefold and leave-one-out cross-validation, y-randomization, and statistics including concordance correlation coefficient (CCC), [Formula: see text] , [Formula: see text] , and [Formula: see text] . Among all the models, the NLMIX-SVM model, which was established by support vector regression using a nonlinear combination of radial basis kernel function, sigmoid kernel function, and linear kernel function as a new kernel function, demonstrated excellent learning and generalization abilities as well as robustness: [Formula: see text] = 0.9581, mean square error (MSE) = 0.0199 for the training set and [Formula: see text] = 0.9528, MSE = 0.0174 for the test set. [Formula: see text] , [Formula: see text] , CCC, [Formula: see text] , [Formula: see text], and [Formula: see text] are 0.9539, 0.8908, 0.9752, 0.9529, 0.9528, and 0.9633, respectively. The NLMIX-SVM method proved to be a promising way in quantitative structure-activity relationship research. In addition, molecular docking experiments were conducted to analyze the properties of new derivatives, and a new potential candidate drug molecule was ultimately found. In summary, this study will provide help for the design and screening of novel anti-trypanosome drugs.
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