Toxicophores database
WebOct 15, 2013 · We conducted a high-throughput respirometric assay in RPTC to create a database of mitochondrial toxicants that we clustered based on chemical similarity. The identified clusters were aligned and used to define atomic resolution toxicophores. We confirmed that the identified toxicophores were toxic to isolated mitochondria. WebApr 16, 2024 · Toxicophores, in this study, are substructures in a molecule that highly contribute to the toxicity prediction. In order to identify the toxicophores in the data set, the bit-wise relevance scores, encoded by the fingerprint bits, are investigated and averaged over the complete set of molecules with decomposable scores.
Toxicophores database
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WebDec 28, 2024 · Moreover, toxicophores were generated from TdP drugs. A 3D-SDAR was successfully used to build a predictive model for drug-induced torsadogenic and non-torsadogenic drugs based on 55 compounds. ... 237 compounds and their corresponding hERG channel activities were collected from 22 databases, and some classification … WebToxicophores or structural alerts are molecular functionalities that are associated with toxicity. From: Toxicological Survey of African Medicinal Plants, 2014. Related terms: Drug … Yaser Mohammed Al-Worafi, in Drug Safety in Developing Countries, 2024. Abstract. …
WebTwo toxicity benchmark datasets were used for this purpose: The Ames mutagenicity dataset which contains mutagenicity information of 6512 compounds and the Tox21 Challenge dataset that is comprised of activity outcome of 12707 compounds tested against nuclear receptor sig- naling and stress response pathway assays. WebAbstract The toxic properties of compounds can be related to chemical structures, and more specifically, to particular substructures, called toxicophores. Reliability and accuracy of …
WebMay 1, 2016 · Potential toxicophores for well-known toxicants were created by identifying chemical features that existed only in compounds with high IVIVCs. ... Databases. qHTS ARE-bla data set. The initial concentration–response profiles for the Tox21 10K collection tested in the qHTS ARE-bla tests were conducted at the NCATS ... Web• Provides database of experimentally-determined metabolic pathways, all collected under the same guidelines, to be used for metabolism research and ... • Identifies similar metabolites (e.g., with common toxicophores) arising from different parent chemicals. •Identifies metabolites appearing as residues in plants, livestock (food
WebSep 1, 2006 · Toxicophores: investigations in drug safety Adverse drug reactions, such as hepatotoxicity, blood dyscrasias and hypersensitivity are a major obstacle for the use and …
WebA toxicophore is a chemical structure or a portion of a structure (e.g., a functional group) that is related to the toxic properties of a chemical. Toxicophores can act directly (e.g., dioxins) or can require metabolic activation (e.g., tobacco-specific nitrosamines). Most toxic substances exert their toxicity through some interaction (e.g ... thai mt pleasant dcWebADME and PAINS filters were applied to provide drug-likeness and to remove toxicophores from the screened hits. The pharmacophoric features of 4-hydroxy-2-nonenal (HNE), a well-known substrate of ALR1, were also explored to identify selective ALR2 inhibitors. synergistics dietary supplementsWebApr 18, 2016 · This toxicophore has a confidence of 75 %, meaning it occurs in 75 % of the chemicals in CAT2. It has a support of 11 %, which means 11 % of all of the chemicals in the database are in CAT2 and have this toxicophore. It has a lift of 2.85, meaning that this rule occurs 2.85× more than would be expected due to chance. thaimuclubWebFeb 1, 2002 · One of the major known toxicophores is the aromatic amine, which is present in the hydrochlorothiazide impurity, salamide. ... An investigation of the mutagenic activity … synergistics ea scamWebJan 13, 2005 · Derivation and validation of toxicophores for mutagenicity prediction. J. Kazius, R. McGuire, R. Bursi. Published 13 January 2005. Biology, Chemistry. Journal of … synergistics floor speakersWebThe Identification of Toxicophores for the Prediction of Mutagenicity, Hepatotoxicity and Cardiotoxicity G.H. Hakimelahi*,a,b,c and G.A. Khodarahmi c aTaiGen Biotechnology, 7F, ... System (CCRIS) database [2d] contains scientifically evaluated toxicity test data for approximately 7000 compounds and mixtures, each identified with a CAS registry synergistic sellingWebKazius dataset (Figure 4) comprises of a group of 29 toxicophores, developed from the mutagenicity dataset after applying a novel toxicophore selection and validation criterion. … thai muang beach golf \u0026 marina