View full list of substances? Entered chemical name or chemical formula is first searched in database and if found, its chemical name, formula, molecular weight is displayed. And incase entered chemical name (or chemical formula) is not found in database, its Molecular weight is calculated usin...
(35.45 g). Atomic weights can be found in the periodic table of the elements. The molecular weight of a compound, as obtained commercially, is usually provided by the manufacturer and is printed on the container's label. On many reagent labels, aformula weight (FW)is given. For almost ...
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,...
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
Topological (e.g., function of atom connectivity) 4. Electrostatic (e.g., partial charges) 5. Quantum chemistry derived (e.g., molecular orbital energies) From this list, one can appreciate the importance of optimizing the geometry of the molecule prior to evaluate the molecular descriptor va...
[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 ...
This class offers useful functions for handling editor drawers and custom inspectors. Most of the methods are used internally, but as they still are pretty useful, the class and methods are left as public. The methods can be split up in 3 categories: UIElements; IMGUI; and General Utilities...
Molecular descriptors are widely employed to present molecular characteristics in cheminformatics. Various molecular-descriptor-calculation software programs have been developed. However, users of those programs must contend with several issues, includin
“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...
Neural network (NN) interatomic potentials provide fast prediction of potential energy surfaces, closely matching the accuracy of the electronic structure methods used to produce the training data. However, NN predictions are only reliable within well-le