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The most commonly used method is to group the molecules using a \u201cscore\u201d obtained by measuring the average distance between them. This score reflects the similarity\/non-similarity between compounds and helps us identify active or potentially toxic substances through predictive studies.<\/jats:p><jats:p>Clustering is the process by which the common characteristics of a particular class of compounds are identified. For clustering applications, we are generally measure the molecular fingerprint similarity with the Tanimoto coefficient. Based on the molecular fingerprints, we calculated the molecular distances between the methotrexate molecule and the other 23 molecules in the group, and organized them into a matrix. According to the molecular distances and Ward \u2019s method, the molecules were grouped into 3 clusters. We can presume structural similarity between the compounds and their locations in the cluster map. Because only 5 molecules were included in the methotrexate cluster, we considered that they might have similar properties and might be further tested as potential drug candidates.<\/jats:p>","DOI":"10.1186\/s13321-019-0405-0","type":"journal-article","created":{"date-parts":[[2020,1,20]],"date-time":"2020-01-20T00:02:46Z","timestamp":1579478566000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":54,"title":["The rcdk and cluster R packages applied to drug candidate selection"],"prefix":"10.1186","volume":"12","author":[{"given":"Adrian","family":"Voicu","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6505-9367","authenticated-orcid":false,"given":"Narcis","family":"Duteanu","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mirela","family":"Voicu","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Daliborca","family":"Vlad","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Victor","family":"Dumitrascu","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2020,1,20]]},"reference":[{"issue":"1","key":"405_CR1","doi-asserted-by":"publisher","first-page":"243","DOI":"10.1016\/j.patcog.2012.07.021","volume":"46","author":"O Arbelaitz","year":"2013","unstructured":"Arbelaitz O, Gurrutxaga I, Muguerza J, P\u00e9Rez JM, Perona I (2013) An extensive comparative study of cluster validity indices. 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