Name
Title | ||
|---|---|---|
Notes on quantitative structure-properties relationships (QSPR) part 2: the role of the number of atoms as a molecular descriptor. |
Abstract | ||
|---|---|---|
A previous analysis performed in our laboratory about the polynomial dependency of the atomic quantum self-similarity Measures oil the atomic number. together with recent publications oil quantitative structure-properties relationships (QSPR), based on the number of molecular atoms, published by various authors, have driven us to show here that a simplified form of the fundamental quantum QSPR (QQSPR) equation. permits to theoretically demonstrate the important, but obvious, role of the number of atoms in a molecule, as a possible molcular descriptor A discussion of the practical use of the number of atoms in QSPR is also given at the end. which also contains a discussion of the role of Ockham's razor in descriptor simplification choices. (C) 2009 Wiley Periodicals, Inc. J Comput Chem 30: 2099-2104, 2009 |
Year | DOI | Venue |
|---|---|---|
2009 | 10.1002/jcc.21208 | JOURNAL OF COMPUTATIONAL CHEMISTRY |
Keywords | Field | DocType |
number of atoms as molecular descriptor,quantum similarity,quantum self-similarity measures,QQSPR,Ockham's razor principle | Atomic number,Molecular descriptor,Quantitative structure–activity relationship,Quantum,Polynomial,Molecule,Computational chemistry,Atom,Mathematics | Journal |
Volume | Issue | ISSN |
30 | 13 | 0192-8651 |
Citations | PageRank | References |
2 | 0.38 | 8 |
Authors | ||
2 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Ramon Carbó-Dorca | 1 | 199 | 28.14 |
| Ana Gallegos Saliner | 2 | 13 | 5.07 |