The Search option in the navigation bar can be used to obtain records for the potential neurotoxicants based on their chemical name, chemical identifiers such as PubChem or CAS, or physicochemical properties. Further, one can also fetch the list of top 10 structurally similar potential neurotoxicants to the query compound using chemical similarity search option.
The results for each query made using using search option will return a table containing the chemical name, chemical identifier, and the associated literature containing the supporting evidence for neurotoxicity in mammals. Users can click on the chemical name from the resulting table to view the separate page containing the diverse information such as chemical structure, environmental source, chemical classification, neurotoxic endpoints, physicochemical properties, predicted ADMET properties, chemical-gene interaction, molecular descriptors, and presence of chemical in chemical regulation or guideline and in human biospecimen. Besides, the result page also provide options to download the 2D and 3D structure, predicted ADMET properties and molecular descriptors for each potential neurotoxicant.
Simple searchUsing simple search option, users can retrieve potential neurotoxicants in NeurotoxKb using the chemical name or chemical identifiers such as PubChem or CAS.
Physicochemical filterUsing physicochemical filter, users can retrieve potential neurotoxicants based on physicochemical properties such as molecular weight, logP, topological polar surface area (TPSA), hydrogen bond acceptors (HBA), hydrogen bond donors (HBD), heavy atoms, heteroatoms, and rotatable bonds.
Chemical similarity filterThe chemical similarity filter can be used to obtain top 10 potential neurotoxicants that are structurally similar to the query compound in our database evaluated based on Tanimoto coefficient.
Using browse option in the navigation bar, the record for potential neurotoxicants can be obtained based on the following information.
Users can obtain the list of potential neurotoxicants classified under 6 broad categories or 41 sub-categories using the browse option for environmental source.
Users can obtain the list of potential neurotoxicants classified based on the chemical structure namely, chemical kingdom and chemical super class using the browse option for chemical classification.
3. PRESENCE IN CHEMICAL REGULATION OR GUIDELINEUsers can obtain the list of potential neurotoxicants based on their presence in chemical regulation or guideline by clicking on the 'nodes' (colored rectangles) of the Sankey plot provided in the browse option. Upon clicking the nodes, the users can view the list of potential neurotoxicants present in each chemical list that is part of chemical regulations, guidelines or inventories.
4. PRESENCE IN HUMAN BIOSPECIMENTo obtain the list of potential neurotoxicants detected in a human biospecimen, the users can click on the bar corresponding to that biospecimen using browse option.
NeurotoxKb is a comprehensive knowledgebase of potential environmental neurotoxicants specific to mammals compiled from well-established resources based on the observed neurotoxic endpoints in published literature. The presence of any of the potential neurotoxicants in publicly available chemical compilations, regulatory lists, and guidelines worldwide is reported here solely to support future research on neurotoxicity of environmental chemicals. We do not claim responsibility for any errors or omission in compiled evidence supporting the neurotoxicity of chemicals in our resource, and hence, users are advised to exercise their own informed decision in using the compiled list of potential neurotoxicants in our resource. Further, this work on the compilation of a resource on potential neurotoxicants and their toxicological endpoints is solely based on our scientific understanding of the topic, and this does not necessarily reflect the views or policies of our employers or funders.