Artificial intelligence (AI) researchers and cheminformatics specialists strive to identify effective drug precursors while optimizing costs and accelerating development processes. Digital molecular representation plays a crucial role in achieving this objective by making molecules machine-readable, thereby enhancing the accuracy of molecular prediction tasks and facilitating evidence-based decision making. This study presents a comprehensive review of small molecular representations and AI-driven drug discovery downstream tasks utilizing these representations. The research methodology begins with the compilation of small molecule databases, followed by an analysis of fundamental molecular representations and the models that learn these representations from initial forms, capturing patterns and salient features across extensive chemical spaces. The study then examines various drug discovery downstream tasks, including drug-target interaction (DTI) prediction, drug-target affinity (DTA) prediction, drug property (DP) prediction, and drug generation, all based on learned representations. The analysis concludes by highlighting challenges and opportunities associated with machine learning (ML) methods for molecular representation and improving downstream task performance. Additionally, the representation of small molecules and AI-based downstream tasks demonstrates significant potential in identifying traditional Chinese medicine (TCM) medicinal substances and facilitating TCM target discovery.
Artificial Intelligence ; Drug Discovery/methods* ; Humans ; Machine Learning ; Medicine, Chinese Traditional ; Small Molecule Libraries/chemistry*

Periodontal bone defects, primarily caused by periodontitis, are highly prevalent in clinical settings and manifest as bone fenestration, dehiscence, or attachment loss, presenting a significant challenge to oral health. In regenerative medicine, harnessing developmental principles for tissue repair offers promising therapeutic potential. Of particular interest is the condensation of progenitor cells, an essential event in organogenesis that has inspired clinically effective cell aggregation approaches in dental regeneration. However, the precise cellular coordination mechanisms during condensation and regeneration remain elusive. Here, taking the tooth as a model organ, we employed single-cell RNA sequencing to dissect the cellular composition and heterogeneity of human dental follicle and dental papilla, revealing a distinct Platelet-derived growth factor receptor alpha (PDGFRA) mesenchymal stem/stromal cell (MSC) population with remarkable odontogenic potential. Interestingly, a reciprocal paracrine interaction between PDGFRA⁺ dental follicle stem cells (DFSCs) and CD31⁺ Endomucin⁺ endothelial cells (ECs) was mediated by Vascular endothelial growth factor A (VEGFA) and Platelet-derived growth factor subunit BB (PDGFBB). This crosstalk not only maintains the functionality of PDGFRA⁺ DFSCs but also drives specialized angiogenesis. In vivo periodontal bone regeneration experiments further reveal that communication between PDGFRA⁺ DFSC aggregates and recipient ECs is essential for effective angiogenic-osteogenic coupling and rapid tissue repair. Collectively, our results unravel the importance of MSC-EC crosstalk mediated by the VEGFA and PDGFBB-PDGFRA reciprocal signaling in orchestrating angiogenesis and osteogenesis. These findings not only establish a framework for deciphering and promoting periodontal bone regeneration in potential clinical applications but also offer insights for future therapeutic strategies in dental or broader regenerative medicine.
Receptor, Platelet-Derived Growth Factor alpha/metabolism* ; Humans ; Neovascularization, Physiologic/physiology* ; Dental Sac/cytology* ; Single-Cell Analysis ; Transcriptome ; Mesenchymal Stem Cells/metabolism* ; Bone Regeneration ; Animals ; Dental Papilla/cytology* ; Periodontium/physiology* ; Stem Cells/metabolism* ; Regeneration ; Angiogenesis

Lymphoma is a highly heterogeneous malignancy characterized by complex molecular regulatory mechanisms that result in significant differences in aggressiveness and prognosis across its subtypes.Gene copy number alteration(CNA)analysis,an emerging technology,has become a pivotal tool in the precision re-search and management of lymphoma.By detecting DNA deletions,amplifications,and chromosomal copy number changes,CNA analysis addresses the limitations of traditional cytogenetic techniques,enhances the ac-curacy of subtype classification,and aids in evaluating tumor heterogeneity and disease progression.This re-view provides a comprehensive summary of CNA detection methods and their applications in lymphoma,with a focus on recent advancements in the field.It offers a comparative analysis of CNA detection techniques and discusses their role in precision diagnosis,subtype classification,monitoring disease progression,predicting therapeutic resistance,and assessing prognosis.Additionally,the review explores the potential applications of CNA analysis in uncovering molecular regulatory mechanisms,optimizing therapeutic strategies,and impro-ving patient survival outcomes.

Objective:To analyze the distribution pattern of TCM syndrome elements in elderly patients with sepsis and septic shock, as well as the relationship between TCM syndrome elements, Sepsis Sequential Organ Failure Score (SOFA), Acute Physiology and Chronic Health Score Ⅱ (APACHE Ⅱ), and short-term mortality prognosis.Methods:A retrospective analysis was conducted on the clinical data of 58 patients treated in the Emergency Department and ICU of Dongzhimen Hospital of Beijing University of Chinese Medicine and the Third Affiliated Hospital of Beijing University of Chinese Medicine from January 1, 2021, to May 1, 2022. The patients were divided into a sepsis group of 38 cases and a septic shock group of 20 cases based on disease type. Basic information, TCM syndromes, SOFA score, and APACHE Ⅱ score of the two groups were collected. The survival and death statuses of the two groups within 28 days of admission were separately analyzed. Association rule analysis was used to investigate the distribution pattern of TCM syndromes in patients, and logistic regression analysis was performed to explore the relationship between TCM syndromes, SOFA score, APACHE Ⅱ score, and death prognosis.Results:In the sepsis group, the main TCM syndromes included yin deficiency, lung, phlegm, qi deficiency, blood stasis, heat, and yang deficiency; while in the septic shock group, the main TCM syndromes were yin deficiency, lung, yang deficiency, and qi deficiency. Multifactor logistic regression analysis showed that in the sepsis group, liver syndromes [ OR (95% CI)=0.080 (0.011, 0.578), P=0.012], meridians and collaterals [ OR (95% CI)=0.088 (0.011, 0.718), P=0.024], SOFA score [ OR (95% CI)=0.524 (0.310, 0.886), P=0.016], and APACHE Ⅱ score [ OR (95% CI)=0.426 (0.186, 0.977), P=0.044] were independent influencing factors for patient mortality prognosis. In the septic shock group, phlegm [ OR (95% CI)=0.014 (0.001, 0.267), P=0.005], meridians and collaterals [ OR (95% CI)=0.041 (0.003, 0.618), P=0.021], yang deficiency [ OR (95% CI)=0.028 (0.002, 0.427), P=0.010], SOFA score [ OR (95% CI)=0.543 (0.310, 0.950), P=0.032], and APACHE Ⅱ score [ OR (95% CI)=0.633 (0.408, 0.985), P=0.042] were independent influencing factors for patient mortality prognosis. Conclusions:The sepsis group mainly exhibits a mixture of deficiency and excess, while the septic shock group predominantly shows deficiency. Qi deficiency and yin deficiency are consistent throughout the disease progression. Meridians and collaterals, high SOFA score, and high APACHE Ⅱ score in elderly patients with sepsis and septic shock may indicate a poorer prognosis.

Sepsis poses a major threat to human health due to its high morbidity and mortality.At present,there are still limitations to the comprehensive intervention plan for sepsis.Especially when sepsis progresses to the stage of septic shock,multiple organ dysfunction syndrome(MODS)or disseminated intravascular coagulation(DIC)and other critical conditions,there are no effective specific treatment methods,which makes sepsis a more severe syndrome.Traditional Chinese medicine has special advantages in participating in intervention and treatment of sepsis due to its holistic concept,syndrome differentiation and other treatment theories.Therefore,our team proposed to summarize the characteristics of traditional Chinese medicine syndrome in the critical stage of sepsis with the concept of"blood syndrome of sepsis",based on traditional Chinese medicine syndrome differentiation theoretical system and clinical experience summary.In this article,we summarized the modern research progress of the blood syndrome of sepsis from the perspectives of its pathogenesis and basic research.And we summarized its main clinical symptoms,explored its diagnosis and differential diagnosis from the perspective of conceptual analysis,and outlined and discussed the effective treatment principles and commonly used traditional Chinese medicine for this syndrome.It should be noted that endothelial injury plays an important role in the objective mechanism of blood syndrome of sepsis.The traditional Chinese medicine treatment with cooling blood and promoting blood circulation as the core principle may have a therapeutic effect on blood syndrome of sepsis through the protection of vascular endothelial function,and curb the trend of sepsis progressing to critical conditions such as shock,MODS,and DIC,ultimately improving the efficacy and prognosis of sepsis patients.We hope that our thinking and discussion could provide reference for the early identification and early treatment in the critical stage of sepsis,based on the theory of traditional Chinese medicine.

Objective To systematically evaluate the effect of Xuebijing injection on lactic acid clearance in sepsis,and to provide the theoretical basis for the application of Xuebijing injection in the field of lactic acid clearance in sepsis.Methods Randomized controlled trials(RCT)of the effect of Xuebijing injection on lactic acid clearance in sepsis were retrieved in Chinese and English databases,including China National Knowledge Internet(CNKI),Wanfang Database,VIP Database,Chinese Biomedical Database(CBM),PubMed,Embase,Cochrane Library Database,and Web of Science.These trials were evaluated according to the Cochrane Handbook 5.1.0 standard and analyzed using RevMan 5.4 software for Meta-analysis.Funnel plots were used to assess publication bias in the included studies Results A total of 13 articles with 872 patients were included,including 446 patients in the experimental group(Xuebijing injection and conventional treatment group)and 426 patients in the control group(conventional treatment group).Meta-analysis showed that the blood lactic acid concentrations at 12 hours and 24 hours in the experimental group were lower than those of the control group[mean difference(MD)=-0.88,-0.73;95%confidence interval(95%CI)were-1.26 to-0.50,-0.89 to-0.57;P<0.000 1)].The experimental group exhibited a better 24 hours lactic acid clearance rate(MD=17.20,95%CI was 8.80 to 25.59;P<0.000 1),and a reduced sequential organ failure assessment(SOFA)score(MD=-2.41,95%CIwas-2.79 to-2.03,P<0.00001).Additionally,the experimental group demonstrated lower 28-day mortality rates compared to the control group[odds ratio(OR)=0.51,95%CI was 0.30-0.88,P=0.02];the differences were all statistically significant.Conclusion Xuebijing injection benefits by enhancing the lactic acid clearance capacity of sepsis patients,thereby alleviating the sepsis condition and improve improving the prognosis.

Objective:To analyze the immune microenvironment characteristics of human dental follicle tissues from the third molars and to explore the mutual communication and the effects of innate immune cells and adaptive immune cells within the dental follicle.Methods:Sequencing data(GSA-Human:HRA008022)in the GSA database were analyzed.Bioinformatics tools were employed for gene identification and GO enrichment analysis was performed to define the biological function of innate and adaptive immune cells.CellChat analysis was used for explaining intercellular communication among immune cell populations.Results:Using t-SNE dimen-sionality reduction analysis for immune cell populations,innate immune cell populations were obtained,including innate lymphoid cells,dendritic cells,mast cells and macrophages,and adaptive immune cell populations including T cells and B cells.Pearson corre-lation analysis showed that innate immune cells,specifically innate lymphoid cells and macrophages,had a strong correlation with adap-tive immune cell populations.GO enrichment analysis revealed mutual coordination among innate immune cell populations and regulato-ry effects on adaptive immune cell populations.Further CellChat analysis indicated biological signal transmission between innate and a-daptive immune cell populations,with CLEC,MIF,ADGRE5,COLLAGEN and MIF signaling pathways is the most significant.Con-clusion:Dental follicle tissues are rich in immune cells and innate immune cell populations interact with adaptive immune cells to regulate immune responses and participate in maintaining the homeostasis of dental follicle.

Objective:To explore the correlation between the ratio of C-reactive protein (CRP) to albumin (CAR) and the syndrome type of Wei-Qi-Ying-Xue in patients with severe coronavirus disease 2019 (COVID-19).Methods:A case-control study was conducted to select 63 severe patients with COVID-19 admitted to the Dongzhimen Hospital of Beijing University of Chinese Medicine from December 2022 to December 2023, including 50 severe cases and 13 critical cases. The clinical data of the patients were collected. According to the syndrome differentiation of Wei-Qi-Ying-Xue, there were 21 cases of Qi syndrome, 20 cases of Ying syndrome and 22 cases of Xue syndrome. The differences of CRP, ALB and CAR levels in patients with different Wei-Qi-Ying-Xue syndromes were compared. Spearman correlation test was used to test the correlation between CRP, ALB, CAR and the Wei-Qi-Ying-Xue syndrome type, and the receiver operating characteristic (ROC) curve was used to detect the diagnostic efficacy of CRP, ALB and CAR on the Wei-Qi-Ying-Xue syndrome type.Results:There was a statistically significant difference in the clinical classification of Western medicine among the three groups ( P<0.05). The CAR of the Ying group and the Xue group was higher than that of the Qi group ( P<0.05), while there was no statistically significant difference in age and comorbidities (all P>0.05). The CRP of the Xue group was higher than that of the Qi group ( P<0.05), and the ALB of the Ying group and the Xue group was lower than that of the Qi group (all P<0.05). Correlation analysis showed that there was a correlation between the Wei-Qi-Ying-Xue syndrome type and CRP, ALB and CAR ( P<0.05), among which CAR changed most significantly with the change of Wei-Qi-Ying-Xue syndrome type. ROC curve analysis showed that CRP, ALB and CAR had good diagnostic value for Qi syndrome and Xue syndrome ( P<0.05). The critical values of the diagnosis of Qi syndrome were 48.57 mg/L, 34.20 g/L and 2.97. The critical values of the diagnosis of Xue syndrome were 28.30 mg/L, 26.6 g/L and 5.96. Conclusions:CAR ratio is correlated with the Wei-Qi-Ying-Xue syndrome type of severe COVID-19 patients, and its level changes are in line with the evolution law of Wei-Qi-Ying-Xue syndrome. CAR≤2.97 is contributed to the diagnosis of Qi syndrome, and CAR>5.96 is contributed to the diagnosis of Xue syndrome. CAR may be an objective index related to the Wei-Qi-Ying-Xue syndrome type of severe COVID-19 patients.

Sepsis poses a major threat to human health due to its high morbidity and mortality.At present,there are still limitations to the comprehensive intervention plan for sepsis.Especially when sepsis progresses to the stage of septic shock,multiple organ dysfunction syndrome(MODS)or disseminated intravascular coagulation(DIC)and other critical conditions,there are no effective specific treatment methods,which makes sepsis a more severe syndrome.Traditional Chinese medicine has special advantages in participating in intervention and treatment of sepsis due to its holistic concept,syndrome differentiation and other treatment theories.Therefore,our team proposed to summarize the characteristics of traditional Chinese medicine syndrome in the critical stage of sepsis with the concept of"blood syndrome of sepsis",based on traditional Chinese medicine syndrome differentiation theoretical system and clinical experience summary.In this article,we summarized the modern research progress of the blood syndrome of sepsis from the perspectives of its pathogenesis and basic research.And we summarized its main clinical symptoms,explored its diagnosis and differential diagnosis from the perspective of conceptual analysis,and outlined and discussed the effective treatment principles and commonly used traditional Chinese medicine for this syndrome.It should be noted that endothelial injury plays an important role in the objective mechanism of blood syndrome of sepsis.The traditional Chinese medicine treatment with cooling blood and promoting blood circulation as the core principle may have a therapeutic effect on blood syndrome of sepsis through the protection of vascular endothelial function,and curb the trend of sepsis progressing to critical conditions such as shock,MODS,and DIC,ultimately improving the efficacy and prognosis of sepsis patients.We hope that our thinking and discussion could provide reference for the early identification and early treatment in the critical stage of sepsis,based on the theory of traditional Chinese medicine.

Objective:To retrieve and summarize evidence on non-pharmacological sleep management in adult critically ill patients, providing reference for sleep intervention by ICU medical and nursing staff.Methods:The literature on non-pharmacological sleep management in adult critically ill patients was systematically searched in domestic and foreign databases and guideline websites. The search period was from the establishment of the database to February 2023. After screening the literature based on inclusion and exclusion criteria, two evidence-based trained researchers independently evaluated the quality of the included literature, extracted and summarized evidence.Results:A total of 13 articles were included, including 3 clinical guidelines, 9 systematic reviews, and 1 randomized controlled trial. A total of 21 best pieces of evidence were summarized, covering 5 aspects, including strengthening nurse education and training, improving ward environment, reducing sleep interruption, selecting mechanical ventilation modes reasonably, and promoting physical and mental relaxation.Conclusions:The evidence summarized can provide reference for the development of non-pharmacological sleep management plans for adult critically ill patients. ICU medical and nursing staff should carefully apply evidence in clinical practice based on evidence, fully consider the human resources and actual situation of the department, and combine it with the needs of patients.