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Table representation of search results timeline featuring number of search results per year.

Year Number of Results
1788 1
1801 1
1803 1
1805 1
1811 1
1817 1
1821 1
1823 1
1828 1
1835 1
1836 1
1837 1
1841 1
1842 1
1845 2
1850 1
1852 1
1853 1
1855 1
1862 1
1865 1
1866 1
1873 1
1875 1
1879 1
1880 1
1881 1
1883 1
1885 3
1887 4
1889 2
1890 1
1891 1
1892 1
1893 2
1894 3
1895 2
1896 6
1897 1
1898 4
1899 3
1900 4
1901 1
1903 1
1905 9
1906 3
1907 8
1908 6
1909 10
1910 8
1911 17
1912 14
1913 23
1914 17
1915 17
1916 17
1917 17
1918 18
1919 14
1920 27
1921 33
1922 30
1923 25
1924 28
1925 40
1926 31
1927 43
1928 44
1929 33
1930 33
1931 44
1932 34
1933 23
1934 35
1935 30
1936 42
1937 39
1938 20
1939 29
1940 20
1941 31
1942 38
1943 16
1944 25
1945 38
1946 54
1947 54
1948 53
1949 77
1950 67
1951 76
1952 74
1953 85
1954 85
1955 108
1956 137
1957 144
1958 141
1959 186
1960 193
1961 235
1962 293
1963 355
1964 410
1965 533
1966 767
1967 884
1968 929
1969 1142
1970 1297
1971 1301
1972 1445
1973 1598
1974 1802
1975 10293
1976 10733
1977 9823
1978 10125
1979 11106
1980 12792
1981 13857
1982 15308
1983 18722
1984 20606
1985 21477
1986 22637
1987 23877
1988 25341
1989 29708
1990 30573
1991 31740
1992 33234
1993 34085
1994 35164
1995 36676
1996 38240
1997 39185
1998 39891
1999 40621
2000 43262
2001 44232
2002 45522
2003 47462
2004 50966
2005 55888
2006 59093
2007 61908
2008 64474
2009 66939
2010 71859
2011 77536
2012 82560
2013 86371
2014 89149
2015 91850
2016 92812
2017 94123
2018 96347
2019 99436
2020 112338
2021 121807
2022 118756
2023 111810
2024 109604
2025 110608
2026 60425
2027 1
2028 1

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2,544,924 results

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Page 1
Molecular Similarity for Drug Discovery, Target Prediction and Chemical Space Visualization.
Reymond JL. Reymond JL. Chimia (Aarau). 2022 Dec 21;76(12):1045-1051. doi: 10.2533/chimia.2022.1045. Chimia (Aarau). 2022. PMID: 38069801 Free article. Review.
Similar drug molecules often have similar properties and activities. Therefore, quantifying molecular similarity is central to drug discovery and optimization. ...We predicted off-target effects by combining molecular similarity searches from different …
Similar drug molecules often have similar properties and activities. Therefore, quantifying molecular similarity is cen …
MMDB and VAST+: tracking structural similarities between macromolecular complexes.
Madej T, Lanczycki CJ, Zhang D, Thiessen PA, Geer RC, Marchler-Bauer A, Bryant SH. Madej T, et al. Nucleic Acids Res. 2014 Jan;42(Database issue):D297-303. doi: 10.1093/nar/gkt1208. Epub 2013 Dec 6. Nucleic Acids Res. 2014. PMID: 24319143 Free PMC article.
To this end, NCBI's Molecular Modeling Database (MMDB), which is based on the Protein Data Bank (PDB), maintains a comprehensive and up-to-date archive of protein structure similarities computed with the Vector Alignment Search Tool (VAST). These similarities have b …
To this end, NCBI's Molecular Modeling Database (MMDB), which is based on the Protein Data Bank (PDB), maintains a comprehensive and up-to-d …
Molecular similarity considerations in the licensing of orphan drugs.
Franco P, Porta N, Holliday JD, Willett P. Franco P, et al. Drug Discov Today. 2017 Feb;22(2):377-381. doi: 10.1016/j.drudis.2016.11.024. Epub 2016 Dec 10. Drug Discov Today. 2017. PMID: 27965161 Free article. Review.
Under European Union (EU) legislation, a medicine can only be authorised for treating a specific rare disease if it is not similar to other orphan drugs already authorised for that particular disease. Here, we discuss the use of 2D fingerprints to calculate the Tanimoto …
Under European Union (EU) legislation, a medicine can only be authorised for treating a specific rare disease if it is not similar to …
Scoring alignments by embedding vector similarity.
Ashrafzadeh S, Golding GB, Ilie S, Ilie L. Ashrafzadeh S, et al. Brief Bioinform. 2024 Mar 27;25(3):bbae178. doi: 10.1093/bib/bbae178. Brief Bioinform. 2024. PMID: 38695119 Free PMC article.
Sequence similarity is of paramount importance in biology, as similar sequences tend to have similar function and share common ancestry. Scoring matrices, such as PAM or BLOSUM, play a crucial role in all bioinformatics algorithms for identifying similarit …
Sequence similarity is of paramount importance in biology, as similar sequences tend to have similar function and share …
Mechanism-based disease similarity.
Hamaneh MB, Yu YK. Hamaneh MB, et al. J Rare Dis Res Treat. 2016;1(3):1-4. doi: 10.29245/2572-9411/2016/3.1044. Epub 2016 Oct 18. J Rare Dis Res Treat. 2016. PMID: 30854526 Free PMC article.
In recent years several methods have been proposed to assign pairwise mechanism- based similarity scores to human diseases. Despite their differences in approach and performance, these methods work in a somewhat similar manner: first a set of biomolecules (genes, pr …
In recent years several methods have been proposed to assign pairwise mechanism- based similarity scores to human diseases. Despite t …
Similarity-Agnostic Contrastive Learning With Alterable Self-Supervision.
Chen S, Gong C, Li J, Yang J. Chen S, et al. IEEE Trans Neural Netw Learn Syst. 2025 Sep;36(9):16449-16462. doi: 10.1109/TNNLS.2025.3570784. IEEE Trans Neural Netw Learn Syst. 2025. PMID: 40531639
Yet in practice, the same pair of instances may have opposite similarity labels in different scenarios, e.g., two interclass images from CIFAR-100 can be a similar pair in CIFAR-20. Learning with definite similarities can hardly obtain an ideal representation …
Yet in practice, the same pair of instances may have opposite similarity labels in different scenarios, e.g., two interclass images f …
Interactive Similarity-Based Search of Clinical Trials.
Sun Y, Tang J, Butler A, Liu C, Fang Y, Weng C. Sun Y, et al. Stud Health Technol Inform. 2022 Jun 6;290:309-313. doi: 10.3233/SHTI220085. Stud Health Technol Inform. 2022. PMID: 35673024
In this study, we present an interactive clinical trial search interface that retrieves trials similar to a target clinical trial. It enables user configuration of 13 clinical trial features and 4 metrics (Jaccard similarity, semantic-based similarity, tempor …
In this study, we present an interactive clinical trial search interface that retrieves trials similar to a target clinical trial. It …
Holistic similarity-based prediction of phosphorylation sites for understudied kinases.
Ma R, Li S, Parisi L, Li W, Huang HD, Lee TY. Ma R, et al. Brief Bioinform. 2023 Mar 19;24(2):bbac624. doi: 10.1093/bib/bbac624. Brief Bioinform. 2023. PMID: 36810579 Free article.
Thus, this study aims to create predictive models for these understudied kinases. A kinase-kinase similarity network was generated by merging the sequence-, functional-, protein-domain- and 'STRING'-related similarities. Thus, besides sequence data, protein-protein …
Thus, this study aims to create predictive models for these understudied kinases. A kinase-kinase similarity network was generated by …
Ordinal Characterization of Similarity Judgments.
Victor JD, Aguilar G, Waraich SA. Victor JD, et al. ArXiv [Preprint]. 2025 Aug 6:arXiv:2310.07543v5. ArXiv. 2025. PMID: 37873008 Free PMC article. Updated. Preprint.
We present a new framework for this purpose that makes limited assumptions about how perceptual distances are converted into similarity judgments. The approach starts from a dataset of empirical judgments of relative similarities: the fraction of times that a subjec …
We present a new framework for this purpose that makes limited assumptions about how perceptual distances are converted into similarity …
Similarity in drugs: reflections on analogue design.
Wermuth CG. Wermuth CG. Drug Discov Today. 2006 Apr;11(7-8):348-54. doi: 10.1016/j.drudis.2006.02.006. Drug Discov Today. 2006. PMID: 16580977 Review.
In natural science, the term analogue, derived from the Latin and Greek analogia, has always been used to describe structural and functional similarity. Extended to drugs, this definition implies that the analogue of an existing drug molecule shares structural and pharmaco …
In natural science, the term analogue, derived from the Latin and Greek analogia, has always been used to describe structural and functional …
2,544,924 results
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