To this end, we propose a chemical element-oriented knowledge graph (ElementKG), which integrates basic knowledge of elements and functional groups in an organized and standardized manner. Then we exploit the contained fundamental chemical knowledge as a prior in both pre-training and fine-tuning,...
the focus is more on the model, which aims at developing novel learning paradigms or model architectures on certain molecular representations. However, it is also necessary to consider other crucial elements, pertaining to (1) what the model is built upon, (2) how the model is evaluated,...
The above results showed that Ni toxicity affected the accumulation of trace elements (Fig. 3). GO enrichment analysis also revealed that Ni toxicity modulated metal ion transport (Supplementary Fig. 4). We thus investigated the genes involved in metal ion accumulation, and 25 DEGs were identified...
We evaluated the extent to which molecular processes can be revealed by expression profiling and functional annotation of genes that are differentially expressed during fat cell development. Results Mouse microarrays with more than 27,000 elements were developed, and transcriptional profiles of 3T3-L1 ...
3.4.2. Insertion sequence elements Insertion sequence (IS) elements are the mobile DNA fragments that can move from one chromosomal position to the other and may alter gene expression [43]. In the complete genome of Leuconostoc sp. MTCC 10508, a total of fifteen IS elements were identified. ...
Due to the increasing number of chemically reasonable MF with the increasing number of possible elements and increasing molecular weight, the output will provide a list of ambiguous and unambiguous MF. In MFAssignR, we use a de novo concept for MF assignment, where de novo means the first in...
The improvement in the identified hit list, with a decrease in false positives and subsequent decrease in resource waste, would largely compensate for the increase in false negatives (Houston and Walkinshaw, 2013). 6. MM-GBSA Various elements of binding free energy, including long-range ...
[89]. It is important to note that T-cell immunosuppression is highly elevated in skin cancers. Neoepitopes, tumor-associated antigens, and/or viral oncoproteins are assumed to be the sources of the skin malignancies' antigenicity. Tumor cells interact with immune system elements that are ...
Type 2 diabetes (T2D) and Clear-cell renal cell carcinoma (ccRCC) are both complicated diseases which incidence rates gradually increasing. Population based studies show that severity of ccRCC might be associated with T2D. However, so far, no researcher
“ensemble embeddings” of entities and relations in a COVID-19 centric KG, in order to get a better latent representation of the graph elements. Ensemble KG-embeddings are subsequently used in a deep neural network trained for discovering potential drugs for COVID-19. Compared to related works...