TY - JOUR
T1 - Atom-based non-stochastic and stochastic bilinear indices
T2 - Application to QSPR/QSAR studies of organic compounds
AU - Castillo-Garit, Juan A.
AU - Martinez-Santiago, Oscar
AU - Marrero-Ponce, Yovani
AU - Casañola-Martín, Gerardo M.
AU - Torrens, Francisco
N1 - Funding Information:
The authors J.A. Castillo-Garit and Y. Marrero-Ponce thanks the program ‘Estades Temporals per a Investigadors Convidats’ for a fellowship to work at Valencia University (2008). G.M. Casañola-Martin acknowledges to the program ‘Becas para la formacion especializada de jovenes investigadores de paises en vias de desarrollo’ for a fellowship to work at Valencia University (2008). CAMD-BIR Unit thanks are given to the research project called: ‘Strengthening Postgraduate Education and Research in Pharmaceutical Sciences’. This project is funded by the Flemish Interuniversity Council (VLIR) of Belgium. Finally, but not least, the authors acknowledge also the partial financial support from Spanish MEC (Project Reference: SAF2006-04698).
PY - 2008/10/13
Y1 - 2008/10/13
N2 - The recently introduced bilinear indices are applied to the QSAR/QSPR studies of heteroatomic molecules. These novel atom-based molecular fingerprints are used to predict the boiling point of 28 alkyl-alcohols and partition coefficient, specific rate constant and antibacterial activity of 34 2-furylethylenes derivatives. The obtained models are statistically significant and show rather very good stability in a cross-validation experiment. The comparison with other approaches exposes a good behavior of our method in this QSPR studies. The obtained results suggest that with the present method, it is possible to obtain a good estimation of physical, chemical and physicochemical properties for organic compounds.
AB - The recently introduced bilinear indices are applied to the QSAR/QSPR studies of heteroatomic molecules. These novel atom-based molecular fingerprints are used to predict the boiling point of 28 alkyl-alcohols and partition coefficient, specific rate constant and antibacterial activity of 34 2-furylethylenes derivatives. The obtained models are statistically significant and show rather very good stability in a cross-validation experiment. The comparison with other approaches exposes a good behavior of our method in this QSPR studies. The obtained results suggest that with the present method, it is possible to obtain a good estimation of physical, chemical and physicochemical properties for organic compounds.
UR - https://www.scopus.com/pages/publications/52949123592
U2 - 10.1016/j.cplett.2008.08.094
DO - 10.1016/j.cplett.2008.08.094
M3 - Artículo
AN - SCOPUS:52949123592
SN - 0009-2614
VL - 464
SP - 107
EP - 112
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -