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Finding drug candidates in virtual and lost/emerging chemistry
Author(s) -
de Laet Andy,
Hehenkamp Jurriaan J. J.,
Wife Richard L.
Publication year - 2000
Publication title -
journal of heterocyclic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.321
H-Index - 59
eISSN - 1943-5193
pISSN - 0022-152X
DOI - 10.1002/jhet.5570370324
Subject(s) - chemistry , chemist , drug discovery , sort , constitution , process (computing) , combinatorial chemistry , nanotechnology , set (abstract data type) , data science , computer science , organic chemistry , information retrieval , law , biochemistry , materials science , political science , programming language , operating system
There are many opportunities for chemists to help make the drug discovery process more efficient. The virtual world of chemistry contains many challenges to the heterocyclic chemist but this world is very large and attention must be focused on the best candidates for synthesis and testing. The algorithm set SORT&gen makes it possible to form an opinion about the constitution of large compound collections. It also generates the ring scaffolds of the molecules that are missing in these collections. Its application in the drug discovery process is discussed and the smallest missing molecular scaffolds are presented.