J. Polanski, NEURAL NETS FOR THE SIMULATION OF MOLECULAR RECOGNITION WITHIN MS-WINDOWS ENVIRONMENT, Journal of chemical information and computer sciences, 36(4), 1996, pp. 694-705
Citations number
12
Categorie Soggetti
Information Science & Library Science","Computer Application, Chemistry & Engineering","Computer Science Interdisciplinary Applications",Chemistry,"Computer Science Information Systems
A neural method for the comparison of the molecule series, using a sel
f-organizing map (SOM) procedure, is presented. The coordinates of ind
ividual atoms within the most active molecule mimicking the geometry o
f the receptor are trained with SOM algorithms to form a template whic
h provides a basis for recognizing the similarity within the compounds
series. Therefore the SOM matrices produced for individual molecules,
if analyzed further by neural procedures or by the calculation of the
matrix determinants, provide reasonable classifications according to
the molecule's structure or actual activity observed, provided that th
is is limited by shape factors. All computational operations are perfo
rmed within MS-WINDOWS environment, using commercial programs of HYPER
CHEM and MATLAB.