J Chem Inf Model - ToxAlerts: a Web server of structural alerts for toxic chemicals and compounds with potential adverse reactions.

Tópicos

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Resumo

The article presents a Web-based platform for collecting and storing toxicological structural alerts from literature and for virtual screening of chemical libraries to flag potentially toxic chemicals and compounds that can cause adverse side effects. An alert is uniquely identified by a SMARTS template, a toxicological endpoint, and a publication where the alert was described. Additionally, the system allows storing complementary information such as name, comments, and mechanism of action, as well as other data. Most importantly, the platform can be easily used for fast virtual screening of large chemical datasets, focused libraries, or newly designed compounds against the toxicological alerts, providing a detailed profile of the chemicals grouped by structural alerts and endpoints. Such a facility can be used for decision making regarding whether a compound should be tested experimentally, validated with available QSAR models, or eliminated from consideration altogether. The alert-based screening can also be helpful for an easier interpretation of more complex QSAR models. The system is publicly accessible and tightly integrated with the Online Chemical Modeling Environment (OCHEM, http://ochem.eu). The system is open and expandable: any registered OCHEM user can introduce new alerts, browse, edit alerts introduced by other users, and virtually screen his/her data sets against all or selected alerts. The user sets being passed through the structural alerts can be used at OCHEM for other typical tasks: exporting in a wide variety of formats, development of QSAR models, additional filtering by other criteria, etc. The database already contains almost 600 structural alerts for such endpoints as mutagenicity, carcinogenicity, skin sensitization, compounds that undergo metabolic activation, and compounds that form reactive metabolites and, thus, can cause adverse reactions. The ToxAlerts platform is accessible on the Web at http://ochem.eu/alerts, and it is constantly growing.

Resumo Limpo

articl present webbas platform collect store toxicolog structur alert literatur virtual screen chemic librari flag potenti toxic chemic compound can caus advers side effect alert uniqu identifi smart templat toxicolog endpoint public alert describ addit system allow store complementari inform name comment mechan action well data import platform can easili use fast virtual screen larg chemic dataset focus librari newli design compound toxicolog alert provid detail profil chemic group structur alert endpoint facil can use decis make regard whether compound test experiment valid avail qsar model elimin consider altogeth alertbas screen can also help easier interpret complex qsar model system public access tight integr onlin chemic model environ ochem httpochemeu system open expand regist ochem user can introduc new alert brows edit alert introduc user virtual screen hisher data set select alert user set pass structur alert can use ochem typic task export wide varieti format develop qsar model addit filter criteria etc databas alreadi contain almost structur alert endpoint mutagen carcinogen skin sensit compound undergo metabol activ compound form reactiv metabolit thus can caus advers reaction toxalert platform access web httpochemeualert constant grow

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