Topological virtual screening: a way to find new anticonvulsant drugs from chemical diversity.
A topological virtual screening (tvs) test is presented, which is capable of identifying new drug leaders with anticonvulsant activity. Molecular structures of both anticonvulsant-active and non active compounds, extracted from the Merck Index database, were represented using topological indexes. By means of the application of a linear discriminant analysis to both sets of structures, a topological anticonvulsant model (tam) was obtained, which defines a connectivity function. On the basis of this model, 41 new structures with anticonvulsant activity have been identified by a topological virtual screening.
Bruno-Blanch
L
L
Biological Sciences Department, Faculty of Exact Sciences, National University of La Plata, 47 and 115 Street, B1900AVV La Plata, Argentina.
Gálvez
J
J
García-Domenech
R
R
D000927:Anticonvulsants / Q000737:chemistry*; D003198:Computer Simulation; D016208:Databases, Factual; D016002:Discriminant Analysis; D015195:Drug Design; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship
D000927:Anticonvulsants