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These techniques have enabled researchers to analyze large amounts of data from various sources, including genomics, in vivo, and in vitro drug tests. In this review, we explore how computational methods and informatics have contributed to our understanding of mental health disorders and the development of novel drugs for neurological diseases, with a special focus on the emerging field of psychedelics. In addition, the use of state-of-the-art computational methods to predict the potential of drug compounds and bioinformatic tools to integrate disparate data sources to create predictive models is also discussed. Furthermore, the challenges associated with these methods, such as the need for large datasets and the diversity of in vitro data, are explored. Overall, this review highlights the immense potential of computational methods and informatics in Central Nervous System research and underscores the need for continued development and refinement of these techniques and more inclusion of Quantitative Structure-Activity Relationships (QSARs).<\/jats:p>","DOI":"10.3390\/molecules28165966","type":"journal-article","created":{"date-parts":[[2023,8,9]],"date-time":"2023-08-09T10:30:48Z","timestamp":1691577048000},"page":"5966","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":7,"title":["Applications and Potential of In Silico Approaches for Psychedelic Chemistry"],"prefix":"10.3390","volume":"28","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-3311-2768","authenticated-orcid":false,"given":"Sedat","family":"Karabulut","sequence":"first","affiliation":[{"name":"Department of Chemistry and Biochemistry, University of Windsor, Windsor, ON N9B 3P4, Canada"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Harpreet","family":"Kaur","sequence":"additional","affiliation":[{"name":"Pharmala Biotech, 82 Richmond Street E, Toronto, ON M5C 1P1, Canada"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2956-9781","authenticated-orcid":false,"given":"James W.","family":"Gauld","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Biochemistry, University of Windsor, Windsor, ON N9B 3P4, Canada"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2023,8,9]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","unstructured":"The Lancet Global Health (2020). 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