{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,11,6]],"date-time":"2026-11-06T23:45:40Z","timestamp":1794008740843,"version":"4.8.0"},"reference-count":182,"publisher":"MDPI AG","issue":"10","license":[{"start":{"date-parts":[[2024,10,19]],"date-time":"2024-10-19T00:00:00Z","timestamp":1729296000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Biomolecules"],"abstract":"<jats:p>Currently, the age structure of the world population is changing due to declining birth rates and increasing life expectancy. As a result, physicians worldwide have to treat an increasing number of age-related diseases, of which neurological disorders represent a significant part. In this context, there is an urgent need to discover new therapeutic approaches to counteract the effects of neurodegeneration on human health, and computational science can be of pivotal importance for more effective neurodrug discovery. The knowledge of the molecular structure of the receptors and other biomolecules involved in neurological pathogenesis facilitates the design of new molecules as potential drugs to be used in the fight against diseases of high social relevance such as dementia, Alzheimer\u2019s disease (AD) and Parkinson\u2019s disease (PD), to cite only a few. However, the absence of comprehensive guidelines regarding the strengths and weaknesses of alternative approaches creates a fragmented and disconnected field, resulting in missed opportunities to enhance performance and achieve successful applications. This review aims to summarize some of the most innovative strategies based on computational methods used for neurodrug development. In particular, recent applications and the state-of-the-art of molecular docking and artificial intelligence for ligand- and target-based approaches in novel drug design were reviewed, highlighting the crucial role of in silico methods in the context of neurodrug discovery for neurodegenerative diseases.<\/jats:p>","DOI":"10.3390\/biom14101330","type":"journal-article","created":{"date-parts":[[2024,10,21]],"date-time":"2024-10-21T03:57:09Z","timestamp":1729483029000},"page":"1330","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":44,"title":["A Survey on Computational Methods in Drug Discovery for Neurodegenerative Diseases"],"prefix":"10.3390","volume":"14","author":[{"given":"Caterina","family":"Vicidomini","sequence":"first","affiliation":[{"name":"Institute of Biostructures and Bioimaging-Italian National Council for Research (IBB-CNR), Via De Amicis 95, 80145 Naples, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3242-0179","authenticated-orcid":false,"given":"Francesco","family":"Fontanella","sequence":"additional","affiliation":[{"name":"Department of Electrical and Information Engineering \u201cMaurizio Scarano\u201d, University of Cassino and Southern Lazio, 03043 Cassino, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0005-4340-7227","authenticated-orcid":false,"given":"Tiziana","family":"D\u2019Alessandro","sequence":"additional","affiliation":[{"name":"Department of Electrical and Information Engineering \u201cMaurizio Scarano\u201d, University of Cassino and Southern Lazio, 03043 Cassino, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6978-542X","authenticated-orcid":false,"given":"Giovanni N.","family":"Roviello","sequence":"additional","affiliation":[{"name":"Institute of Biostructures and Bioimaging-Italian National Council for Research (IBB-CNR), Via De Amicis 95, 80145 Naples, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2024,10,19]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"195","DOI":"10.1016\/j.neuro.2018.02.017","article-title":"Myxobacterial natural products: An under-valued source of products for drug discovery for neurological disorders","volume":"66","author":"Dehhaghi","year":"2018","journal-title":"NeuroToxicology"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"1372","DOI":"10.1016\/j.pnpbp.2009.07.033","article-title":"Plants with neurobiological activity as potential targets for drug discovery","volume":"33","author":"Gomes","year":"2009","journal-title":"Prog. 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