{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,11,22]],"date-time":"2025-11-22T18:50:25Z","timestamp":1763837425359,"version":"3.41.2"},"reference-count":8,"publisher":"Wiley","issue":"11","license":[{"start":{"date-parts":[[2024,11,8]],"date-time":"2024-11-08T00:00:00Z","timestamp":1731024000000},"content-version":"vor","delay-in-days":7,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Current Protocols"],"published-print":{"date-parts":[[2024,11]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>NeuroClick is a software tool designed for the in silico execution of azide\u2010alkyne cycloaddition reactions, commonly known as click reactions. We developed this graphical user interface application to expedite the drug discovery process by generating libraries of 1,2,3\u2010triazole compounds. NeuroClick enables users to input reagent SMILES strings, rapidly generating and screening extensive combinatorial libraries at a pace of 10,000 molecules per minute. The software applies stringent criteria to ensure the relevance and accuracy of the generated compounds, excluding molecules without azide groups or those with multiple reactive functional groups to maintain dataset integrity. NeuroClick incorporates advanced filtering options based on Lipinski's rule of five and blood\u2013brain barrier (BBB) permeability predictors, allowing researchers to identify drug\u2010like molecules with potential central nervous system activity. The software's high\u2010throughput and user\u2010friendly interface significantly enhance the efficiency of early\u2010stage drug development by facilitating the exploration of vast chemical spaces and identifying promising lead compounds for further development. This article provides comprehensive guidance on the installation, usage, and features of NeuroClick, ensuring that users can leverage its full potential in their research endeavors. \u00a9 2024 Wiley Periodicals LLC.<\/jats:p><jats:p><jats:bold>Basic Protocol<\/jats:bold>: NeuroClick workflow for generating BBB\u2010permeating drugs<\/jats:p>","DOI":"10.1002\/cpz1.70050","type":"journal-article","created":{"date-parts":[[2024,11,8]],"date-time":"2024-11-08T12:25:31Z","timestamp":1731068731000},"source":"Crossref","is-referenced-by-count":1,"title":["NeuroClick: Advanced Software for Designing Blood\u2212Brain Barrier\u2010Permeable Drugs Using Click Reaction Simulations"],"prefix":"10.1002","volume":"4","author":[{"given":"Anastasiia M.","family":"Isakova","sequence":"first","affiliation":[{"name":"Laboratory of Cheminformatics, Infochemistry Scientific Center ITMO University  Saint\u2010Petersburg Russian Federation"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ekaterina V.","family":"Skorb","sequence":"additional","affiliation":[{"name":"Laboratory of Cheminformatics, Infochemistry Scientific Center ITMO University  Saint\u2010Petersburg Russian Federation"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6953-9771","authenticated-orcid":false,"given":"Sergey","family":"Shityakov","sequence":"additional","affiliation":[{"name":"Laboratory of Cheminformatics, Infochemistry Scientific Center ITMO University  Saint\u2010Petersburg Russian Federation"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2024,11,8]]},"reference":[{"key":"e_1_2_5_2_1","doi-asserted-by":"publisher","DOI":"10.1021\/js9804011"},{"key":"e_1_2_5_3_1","doi-asserted-by":"publisher","DOI":"10.4155\/fmc\u20102023\u20100017"},{"key":"e_1_2_5_4_1","first-page":"16","article-title":"Influence of logBB cutoff on the prediction of blood\u2012brain barrier permeability","volume":"1","author":"Kunwittaya S.","year":"2013","journal-title":"Biomedical and Applied Technology Journal"},{"issue":"3","key":"e_1_2_5_5_1","first-page":"303","article-title":"Computational approaches to the prediction of blood\u2012brain barrier permeability: A comparative analysis of central nervous system drugs versus secretase inhibitors for Alzheimer's disease","volume":"9","author":"Rishton G. M.","year":"2006","journal-title":"Current Opinion in Drug Discovery & Development"},{"key":"e_1_2_5_6_1","doi-asserted-by":"publisher","DOI":"10.2147\/AABC.S63749"},{"key":"e_1_2_5_7_1","first-page":"703","article-title":"Blood\u2012brain barrier transport studies, aggregation, and molecular dynamics simulation of multiwalled carbon nanotube functionalized with fluorescein isothiocyanate","volume":"10","author":"Shityakov S.","year":"2015","journal-title":"International Journal of Nanomedicine"},{"key":"e_1_2_5_8_1","doi-asserted-by":"publisher","DOI":"10.3389\/fchem.2021.736509"},{"key":"e_1_2_5_9_1","doi-asserted-by":"publisher","DOI":"10.1021\/ci00062a008"}],"container-title":["Current Protocols"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/currentprotocols.onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/cpz1.70050","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,12,2]],"date-time":"2024-12-02T04:57:15Z","timestamp":1733115435000},"score":1,"resource":{"primary":{"URL":"https:\/\/currentprotocols.onlinelibrary.wiley.com\/doi\/10.1002\/cpz1.70050"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,11]]},"references-count":8,"journal-issue":{"issue":"11","published-print":{"date-parts":[[2024,11]]}},"alternative-id":["10.1002\/cpz1.70050"],"URL":"https:\/\/doi.org\/10.1002\/cpz1.70050","archive":["Portico"],"relation":{},"ISSN":["2691-1299","2691-1299"],"issn-type":[{"type":"print","value":"2691-1299"},{"type":"electronic","value":"2691-1299"}],"subject":[],"published":{"date-parts":[[2024,11]]},"article-number":"e70050"}}