Similarity calculations using two-dimensional molecular representations
Abstract
Molecular similarity calculations are important for rational drug design. Time constraints prevent these techniques being used on large data sets or on large molecules. By reducing the molecular representation to a two-dimensional form, the alignment of the molecules can be greatly speeded up. The accuracy of the resulting similarity values can be improved by using a neural network.Citation
Allen, B.C.P., Grant, G.H. and Richards, W.G. (2001) 'Similarity calculations using two-dimensional molecular representations', Journal of Chemical Information and Modeling, 41(2),pp.330-337.Publisher
American Chemical SocietyAdditional Links
http://pubs.acs.org/cgi-bin/doilookup/?10.1021/ci0003956Type
ArticleLanguage
enISSN
1549-9596ae974a485f413a2113503eed53cd6c53
10.1021/ci0003956