TY - JOUR
T1 - Linear indices of the "molecular pseudograph's atom adjacency matrix"
T2 - Definition, significance-interpretation, and application to QSAR analysis of flavone derivatives as HIV-1 integrase inhibitors
AU - Marrero-Ponce, Yovani
PY - 2004/11
Y1 - 2004/11
N2 - A new set of molecular descriptors of relevance to Quantitative Structure-Activity/Property Relationships (QSAR/QSPR) studies and drug design, atomic linear indices was discussed. It was observed that there was much redundancy and overlapping among total linear indices and most of the other structural indices which are in use in the QSPR/QSAR practice. It was found that the local linear indices are an independent indices containing important structural information to be used in QSPR/QSAR and drug design studies. Quantitative models were found to be significant from a statistical point of view and permit a clear interpretation of the studied properties in terms of the structural features of molecules.
AB - A new set of molecular descriptors of relevance to Quantitative Structure-Activity/Property Relationships (QSAR/QSPR) studies and drug design, atomic linear indices was discussed. It was observed that there was much redundancy and overlapping among total linear indices and most of the other structural indices which are in use in the QSPR/QSAR practice. It was found that the local linear indices are an independent indices containing important structural information to be used in QSPR/QSAR and drug design studies. Quantitative models were found to be significant from a statistical point of view and permit a clear interpretation of the studied properties in terms of the structural features of molecules.
UR - http://www.scopus.com/inward/record.url?scp=10044274469&partnerID=8YFLogxK
U2 - 10.1021/ci049950k
DO - 10.1021/ci049950k
M3 - Artículo
C2 - 15554670
AN - SCOPUS:10044274469
SN - 0095-2338
VL - 44
SP - 2010
EP - 2026
JO - Journal of Chemical Information and Computer Sciences
JF - Journal of Chemical Information and Computer Sciences
IS - 6
ER -
