Db. Turner et al., RAPID QUANTIFICATION OF MOLECULAR DIVERSITY FOR SELECTIVE DATABASE ACQUISITION, Journal of chemical information and computer sciences, 37(1), 1997, pp. 18-22
Citations number
17
Categorie Soggetti
Information Science & Library Science","Computer Application, Chemistry & Engineering","Computer Science Interdisciplinary Applications",Chemistry,"Computer Science Information Systems
There is an increasing need to expand the structural diversity of the
molecules investigated in lead-discovery programs. One way in which th
is can be achieved is by acquiring external datasets that will. enhanc
e an existing database. This paper describes a rapid procedure for the
selection of external datasets using a measure of structural diversit
y that is calculated from sums of pairwise intermolecular structural s
imilarities.