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General General

Artificial intelligence for drug discovery: Resources, methods, and applications.

In Molecular therapy. Nucleic acids

Conventional wet laboratory testing, validations, and synthetic procedures are costly and time-consuming for drug discovery. Advancements in artificial intelligence (AI) techniques have revolutionized their applications to drug discovery. Combined with accessible data resources, AI techniques are changing the landscape of drug discovery. In the past decades, a series of AI-based models have been developed for various steps of drug discovery. These models have been used as complements of conventional experiments and have accelerated the drug discovery process. In this review, we first introduced the widely used data resources in drug discovery, such as ChEMBL and DrugBank, followed by the molecular representation schemes that convert data into computer-readable formats. Meanwhile, we summarized the algorithms used to develop AI-based models for drug discovery. Subsequently, we discussed the applications of AI techniques in pharmaceutical analysis including predicting drug toxicity, drug bioactivity, and drug physicochemical property. Furthermore, we introduced the AI-based models for de novo drug design, drug-target structure prediction, drug-target interaction, and binding affinity prediction. Moreover, we also highlighted the advanced applications of AI in drug synergism/antagonism prediction and nanomedicine design. Finally, we discussed the challenges and future perspectives on the applications of AI to drug discovery.

Chen Wei, Liu Xuesong, Zhang Sanyin, Chen Shilin

2023-Mar-14

MT: Bioinformatics, artificial intelligence, bioinformatics, data resources, drug discovery and development, molecular descriptors

General General

Small target detection with remote sensing images based on an improved YOLOv5 algorithm.

In Frontiers in neurorobotics

INTRODUCTION : Small target detection with remote sensing images is a challenging topic due to the small size of the targets, complex, and fuzzy backgrounds.

METHODS : In this study, a new detection algorithm is proposed based on the YOLOv5s algorithm for small target detection. The data enhancement strategy based on the mosaic operation is applied to expand the remote image training sets so as to diversify the datasets. First, the lightweight and stable feature extraction module (LSM) and C3 modules are combined to form the feature extraction module, called as LCB module, to extract more features in the remote sensing images. Multi-scale feature fusion is realized based on the Res 2 unit, Dres 2, and Spatial Pyramid Pooling Small (SPPS) models, so that the receptive field can be increased to obtain more multi-scale global information based on Dres2 and retain the obtained feature information of the small targets accordingly. Furthermore, the input size and output size of the network are increased and set in different scales considering the relatively less target features in the remote images. Besides, the Efficient Intersection over Union (EIoU) loss is used as the loss function to increase the training convergence velocity of the model and improve the accurate regression of the model.

RESULTS AND DISCUSSION : The DIOR-VAS and Visdrone2019 datasets are selected in the experiments, while the ablation and comparison experiments are performed with five popular target detection algorithms to verify the effectiveness of the proposed small target detection method.

Pei Wenjing, Shi Zhanhao, Gong Kai

2022

EIoU loss, YOLOv5s, deep learning, remote sensing images, small target detection

General General

Accelerated Discovery of Macrocyclic CDK2 Inhibitor QR-6401 by Generative Models and Structure-Based Drug Design.

In ACS medicinal chemistry letters ; h5-index 37.0

Selective CDK2 inhibitors have the potential to provide effective therapeutics for CDK2-dependent cancers and for combating drug resistance due to high cyclin E1 (CCNE1) expression intrinsically or CCNE1 amplification induced by treatment of CDK4/6 inhibitors. Generative models that take advantage of deep learning are being increasingly integrated into early drug discovery for hit identification and lead optimization. Here we report the discovery of a highly potent and selective macrocyclic CDK2 inhibitor QR-6401 (23) accelerated by the application of generative models and structure-based drug design (SBDD). QR-6401 (23) demonstrated robust antitumor efficacy in an OVCAR3 ovarian cancer xenograft model via oral administration.

Yu Yang, Huang Junhong, He Hu, Han Jing, Ye Geyan, Xu Tingyang, Sun Xianqiang, Chen Xiumei, Ren Xiaoming, Li Chunlai, Li Huijuan, Huang Wei, Liu Yangyang, Wang Xinjuan, Gao Yongzhi, Cheng Nianhe, Guo Na, Chen Xibo, Feng Jianxia, Hua Yuxia, Liu Chong, Zhu Guoyun, Xie Zhi, Yao Lili, Zhong Wenge, Chen Xinde, Liu Wei, Li Hailong

2023-Mar-09

General General

Research on Supply Chain Financial Risk Prevention Based on Machine Learning.

In Computational intelligence and neuroscience

Artificial intelligence (AI) proves decisive in today's rapidly developing society and is a motive force for the evolution of financial technology. As a subdivision of artificial intelligence research, machine learning (ML) algorithm is extensively used in all aspects of the daily operation and development of the supply chain. Using data mining, deductive reasoning, and other characteristics of machine learning algorithms can effectively help decision-makers of enterprises to make more scientific and reasonable decisions by using the existing financial index data. At present, globalization uncertainties such as COVID-19 are intensifying, and supply chain enterprises are facing bankruptcy risk. In the operation process, practical tools are needed to identify and opportunely respond to the threat in the supply chain operation promptly, predict the probability of business failure of enterprises, and take scientific and feasible measures to prevent a financial crisis in good season. Artificial intelligence decision-making technology can help traditional supply chains to transform into intelligent supply chains, realize smart management, and promote supply chain transformation and upgrading. By applying machine learning algorithms, the supply chain can not only identify potential risks in time and adopt scientific and feasible measures to deal with the crisis but also strengthen the connection and cooperation between different enterprises with the advantage of advanced technology to provide overall operation efficiency. On account of this, the paper puts forward an artificial intelligence-based corporate financial-risk-prevention (FRP) model, which includes four stages: data preprocessing, feature selection, feature classification, and parameter adjustment. Firstly, relevant financial index data are collected, and the quality of the selected data is raised through preprocessing; secondly, the chaotic grasshopper optimization algorithm (CGOA) is used to simulate the behavior of grasshoppers in nature to build a mathematical model, and the selected data sets are selected and optimized for features. Then, the support vector machine (SVM) performs classification processing on the quantitative data with reduced features. Empirical risk is calculated using the hinge loss function, and a regular operation is added to optimize the risk structure. Finally, slime mould algorithm (SMA) can optimize the process to improve the efficiency of SVM, making the algorithm more accurate and effective. In this study, Python is used to simulate the function of the corporate business finance risk prevention model. The experimental results show that the CGOA-SVM-SMA algorithm proposed in this paper achieves good results. After calculation, it is found that the prediction and decision-making capabilities are good and better than other comparative models, which can effectively help supply chain enterprises to prevent financial risks.

Lei Yang, Qiaoming Hou, Tong Zhao

2023

General General

Weibo users and Academia's foci on tourism safety: Implications from institutional differences and digital divide.

In Heliyon

Tourism safety is essential for tourists and tourism practitioners. This study conducted a bibliometric analysis using VOSviewer and CiteSpace for 2018 articles indexed on the Web of Science (WoS). It also analysed 7293 Weibo posts between 1977 and 2022 using Python, MYSQL, AI sentiment, and Tableau. The first tourism safety publication on WoS appeared in 1977, while the first Weibo microblog dated was dated back to 2011. Compared to the information posted on Weibo, the annual publications about tourism safety on WoS recorded a stable increment. On Web of Science (WoS), the academic staff and universities produced the largest number of tourism safety posts. On the flip side, the most productive organisations on Weibo are government agencies in popular tourism destinations. "Accident", "medical tourism", "environment", "mediating role", and "hospitality" were important burst nodes in tourism safety on WoS. "Quality", "accident", and health-related words were the foci on both Weibo and WoS. On Web of Science, the top 10 most popular keywords of tourism safety-related articles could be classified into two groups: health ("Covid-19", "restoration", "pandemics", "Sars-Cov-2", "Sars", "mental health") and IT terminologies ("big data", "artificial intelligence"). It has been concluded that "artificial intelligence (AI)" is more likely to be included in the keywords on tourism researched by academia. In contrast, the public may not know about or use AI in the tourism industry. Besides, the top 10 most popular keywords on Weibo related to tourism risks and hazards were drowning and traffic risks and hazards, such as drowning and traffic risks. The digital divide may explain such a difference: the academic circle benefits more from the digital age than laypersons. It may also be the result of institutional differences and information asymmetry.

Zeng Liyun, Li Rita Yi Man, Zeng Huiling

2023-Mar

Artificial intelligence, Bibliometrics, Comparative analysis, Digital divide, Information asymmetry, Tourism safety, Web of science, Weibo

Ophthalmology Ophthalmology

Machine learning radiomics to predict the early recurrence of intrahepatic cholangiocarcinoma after curative resection: A multicentre cohort study.

In European journal of nuclear medicine and molecular imaging ; h5-index 66.0

PURPOSE : Postoperative early recurrence (ER) leads to a poor prognosis for intrahepatic cholangiocarcinoma (ICC). We aimed to develop machine learning (ML) radiomics models to predict ER in ICC after curative resection.

METHODS : Patients with ICC undergoing curative surgery from three institutions were retrospectively recruited and assigned to training and external validation cohorts. Preoperative arterial and venous phase contrast-enhanced computed tomography (CECT) images were acquired and segmented. Radiomics features were extracted and ranked through their importance. Univariate and multivariate logistic regression analysis was used to identify clinical characteristics. Various ML algorithms were used to construct radiomics-based models, and the predictive performance was evaluated by receiver operating characteristic curves, calibration curves, and decision curve analysis.

RESULTS : 127 patients were included for analysis: 90 patients in the training set and 37 patients in the validation set. Ninety-two patients (72.4%) experienced recurrence, including 71 patients exhibiting ER. Male sex, microvascular invasion, TNM stage, and serum CA19-9 were identified as independent risk factors for ER, with the corresponding clinical model having a poor predictive performance (AUC of 0.685). Fifty-seven differential radiomics features were identified, and the 10 most important features were utilized for modelling. Seven ML radiomics models were developed with a mean AUC of 0.87 ± 0.02, higher than the clinical model. Furthermore, the clinical-radiomics models showed similar predictive performance to the radiomics models (AUC of 0.87 ± 0.03).

CONCLUSION : ML radiomics models based on CECT are valuable in predicting ER in ICC.

Bo Zhiyuan, Chen Bo, Yang Yi, Yao Fei, Mao Yicheng, Yao Jiangqiao, Yang Jinhuan, He Qikuan, Zhao Zhengxiao, Shi Xintong, Chen Jicai, Yu Zhengping, Yang Yunjun, Wang Yi, Chen Gang

2023-Mar-16

Contrast-enhanced computed tomography, Early recurrence, Intrahepatic cholangiocarcinoma, Machine learning, Radiomics