Pr. Menard et al., CHEMISTRY SPACE METRICS IN DIVERSITY ANALYSIS, LIBRARY DESIGN, AND COMPOUND SELECTION, Journal of chemical information and computer sciences, 38(6), 1998, pp. 1204-1213
Citations number
20
Categorie Soggetti
Computer Science Interdisciplinary Applications","Computer Science Information Systems","Computer Science Interdisciplinary Applications",Chemistry,"Computer Science Information Systems
DiverseSolutions software was used to generate a ''universal'' chemist
ry space that can be used as a standard for profiling most structural
sets of interest. A nonlinear method for assigning structures to bins
within chemistry space descriptors was developed; This allows the use
of chemistry spades scaled to include all structures within a set, whi
le maintaining a reasonable distribution of structures within bins and
providing target percentage cell occupancies. The universal chemistry
space and nonlinear binning method were validated using random struct
ures extracted from the Beilstein database. The approach was then used
, in conjunction with other diversity analyses, for diverse subset sel
ection and comparison of compound collections.