TY - JOUR
T1 - New tyrosinase inhibitors selected by atomic linear indices-based classification models
AU - Casañola-Martín, Gerardo M.
AU - Khan, Mahmud Tareq Hassan
AU - Marrero-Ponce, Yovani
AU - Ather, Arjumand
AU - Sultankhodzhaev, Mukhlis N.
AU - Torrens, Francisco
N1 - Funding Information:
One of the authors (M.-P.Y) thanks the program ‘Estades Temporals per a Investigadors Convidats’ for a fellowship to work at Valencia University. M. T. H. K. is the recipient of a grant from MCBN-UNESCO (Grant No. 1056), and fellowships from CIB (Italy) and Associasione Veneta per la Lotta alla Talassemia (AVTL, Italy). F. T. acknowledges financial support from the Spanish MEC DGI (Project No. CTQ2004-07768-C02-01/BQU) and Generalitat Valenciana (DGEUI INF01-051 and INFRA03-047, and OCYT GRUPOS03-173).
PY - 2006/1/15
Y1 - 2006/1/15
N2 - In the present report, the use of the atom-based linear indices for finding functions that discriminate between the tyrosinase inhibitor compounds and inactive ones is presented. In this sense, discriminant models were applied and globally good classifications of 93.51% and 92.46% were observed for non-stochastic and stochastic linear indices best models, respectively, in the training set. The external prediction sets had accuracies of 91.67% and 89.44%. In addition, these fitted models were used in the screening of new cycloartane compounds isolated from herbal plants. A good behavior is shown between the theoretical and experimental results. These results provide a tool that can be used in the identification of new tyrosinase inhibitor compounds.
AB - In the present report, the use of the atom-based linear indices for finding functions that discriminate between the tyrosinase inhibitor compounds and inactive ones is presented. In this sense, discriminant models were applied and globally good classifications of 93.51% and 92.46% were observed for non-stochastic and stochastic linear indices best models, respectively, in the training set. The external prediction sets had accuracies of 91.67% and 89.44%. In addition, these fitted models were used in the screening of new cycloartane compounds isolated from herbal plants. A good behavior is shown between the theoretical and experimental results. These results provide a tool that can be used in the identification of new tyrosinase inhibitor compounds.
UR - https://www.scopus.com/pages/publications/28044445907
U2 - 10.1016/j.bmcl.2005.09.085
DO - 10.1016/j.bmcl.2005.09.085
M3 - Artículo
C2 - 16275084
AN - SCOPUS:28044445907
SN - 0960-894X
VL - 16
SP - 324
EP - 330
JO - Bioorganic and Medicinal Chemistry Letters
JF - Bioorganic and Medicinal Chemistry Letters
IS - 2
ER -