FGTN: Fragment-based graph transformer network for predicting reproductive toxicity.

Reproductive toxicity is one of the important issues in chemical safety. Traditional laboratory testing methods are costly and time-consuming with raised ethical issues. Only a few in silico models have been reported to predict human reproductive toxicity, but none of them make full use of the topological information of compounds.

Comprehensive hepatotoxicity prediction: ensemble model integrating machine learning and deep learning.

Background: Chemicals may lead to acute liver injuries, posing a serious threat to human health. Achieving the precise safety profile of a compound is challenging due to the complex and expensive testing procedures. In silico approaches will aid in identifying the potential risk of drug candidates in the initial stage of drug development and thus mitigating the developmental cost.

MCPNET: Development of an interpretable deep learning model based on multiple conformations of the compound for predicting developmental toxicity.

The development of deep learning models for predicting toxicological endpoints has shown great promise, but one of the challenges in the field is the accuracy and interpretability of these models. The bioactive conformation of a compound plays a critical role for it to bind in the target. It is a big issue to figure out the bioactive conformation in deep learning without the co-crystal structure or highly precise molecular simulations.

Synthesis of 2,3-Fused Quinazolinones via the Radical Cascade Pathway and Reaction Mechanistic Studies by DFT Calculations.

An efficient radical cascade cyclization of unactivated alkenes toward the synthesis of a series of ring-fused quinazolinones has been developed in moderate to excellent yields using commercially available ethers, alkanes, and alcohols, respectively, under a base-free condition in a short time without a transition metal as catalyst. Notably, the transformations can be carried out with the advantages of a broad substrate scope and high atomic economy. Density functional theory calculations and wavefunction analyses were performed to elucidate the radical reaction mechanism.

Reliable CA-(Q)SAR generation based on entropy weight optimized by grid search and correction factors.

Chromosome aberration (CA) is a serious genotoxicity of a compound, leading to carcinogenicity and developmental side effects. In the present manuscript, we developed a QSAR model for CA prediction using artificial intelligence methodologies. The reliable QSAR model was constructed based on an enlarged data set of 3208 compounds by optimizing machine learning and deep learning algorithms based on hyperparametric iterations and using multiple descriptors of molecular fingerprint in combination with drug-like molecular properties (MP) screened by entropy weight methodology on the open-source Python platform.

[Surgical treatment strategy for complex hepatic echinococcosis: a review].

The hepatic echinococcosis is an anthropozoonosis and caused by the larva of . The main pathogenic type of in China is and , which cause cystic echinococcosis and alveolar echinococcosis respectively. At present, the treatment of hepatic echinococcosis has made great progress, but there are still some difficulties in the treatment of complex echinococcosis, especially of the cases existing one or more complications, and the focus of infection encroaching the hepatic portal, important vessels and bile vessel.

[Expression of follicular helper T cells in peripheral blood of patients with hepatic echinococcosis].

Objective: To detect the expression of follicuLar helper T cells (Tfh) and interleukin-21 (IL-21) in the peripheral blood of patients with hepatic echinococcosis and healthy controls, so as to explore the associations of Tfh and IL-21 expression with the progression of hepatic echinococcosis.

Methods: Fifty cases of hepatic echinococcosis and healthy controls were collected from Qinghai Provincial People's Hospital, respectively. Flow cytometry was used to detect the expression of Tfh cells in the peripheral blood of hepatic echinococcosis patients and healthy controls, and enzyme-linked immunosorbent assay (ELISA) was used to detect serum IL-21 expression in hepatic echinococcosis patients and healthy controls.

[Correlation between HLA-DB1 genes and susceptibility to echinococcosis in Tibetan population in Tibetan Plateau].

Objective: To determine the susceptibility genes and resistance genes in HLA-DRB1 alleles in Tibetan patients with cystic and alveolar hydatid diseases, so as to provide the references for the research of the genetic characteristics and infection mechanism of Tibetan hydatid diseases.

Methods: The case control method was applied. The Tibetan patients with cystic and alveolar hydatid diseases (63 and 73 cases respectively) in Yushu and Guoluo Tibetan Autonomous Prefecture, and unrelated healthy people (60 cases) in this area were selected as the study subjects.

How to prevent the infection of contaminated abdominal incisions.

Background: Surgical site infection is one of the most common complications of conventional laparoscopic surgery. Preventing infection of the incision is particularly important.

Objective: To discuss how to prevent the occurrence of surgical site infection after contaminated abdominal surgery.

[Method of Remote Sensing Identification for Mineral Types Based on Multiple Spectral Characteristic Parameters Matching].

The traditional mineral mapping methods with remote sensing data, based on spectral reflectance matching techniques, shows low accuracy, for obviously being affected by the image quality, atmospheric and other factors. A new mineral mapping method based on multiple types of spectral characteristic parameters is presented in this paper. Various spectral characteristic parameters are used together to enhanced the stability in the situation of atmosphere and environment background affecting.

[The relationship between systemic inflammatory response syndrome and severity of acute pancreatitis combined with plateau erythrocythemia].

Objective: To explore the relationship between systemic inflammatory response syndrome(SIRS) and severity of acute pancreatitis combined with plateau erythrocythemia in the high altitude.

Methods: A retrospective analysis on the clinical data which involved acute pancreatitis combined with plateau erythrocythemia (n = 40) and without plateau erythrocythemia (n = 40) admitted from September 2006 to September 2009 was conducted. According to the unified standards, these cases were divided into plateau erythrocythemia group and no plateau erythrocythemia group.