P. Mata et al., SPROUT - 3D STRUCTURE GENERATION USING TEMPLATES, Journal of chemical information and computer sciences, 35(3), 1995, pp. 479-493
Citations number
28
Categorie Soggetti
Information Science & Library Science","Computer Application, Chemistry & Engineering","Computer Science Interdisciplinary Applications",Chemistry,"Computer Science Information Systems
SPROUT is a computer program for the rational design of molecules for
a range of applications in molecular recognition. Molecular graphs are
built in a stepwise fashion by subgraph addition. Several heuristics
are being explored to restrict the combinatorial explosion that is inh
erent in structure generation. These include the use of generalized mo
lecular fragments, called templates, as building blocks. Structure gen
eration consists of two stages: (i) the generation of skeletons from t
emplates that satisfy steric constraints and (ii) the substitution of
heteroatoms into skeletons to produce molecules that satisfy other con
straints such as electrostatics. The choice and definition of the temp
lates and template joining rules are described together with a descrip
tion of the atom substitution process.