Name
Title | ||
|---|---|---|
Use of electron-electron repulsion energy as a molecular descriptor in QSAR and QSPR studies. |
Abstract | ||
|---|---|---|
Electron-electron repulsion energy (<Vee>) is presented as a new molecular descriptor to be employed in QSAR and QSPR studies. Here it is shown that this electronic energy parameter is connected to molecular quantum similarity measures (MQSM), and as a consequence can be considered as a complement to steric and electronic parameters in description of molecular properties and biological responses of organic compounds. The present strategy considers the molecule as a whole, thus there is no need to employ contributions of isolated fragments as in many calculations of molecular descriptors, like log P or the Free-Wilson analysis. The procedure has been tested in a widespread set of molecules: alcohols, alkanamides, indole derivatives and 1-alkylimidazoles. Molecular properties, as well as toxicity, are correlated using <Vee> as a parameter, and extensions to the method are given for handling difficult systems. In almost all studied cases, satisfactory linear relationships were finally obtained. |
Year | DOI | Venue |
|---|---|---|
2000 | 10.1023/A:1008136520396 | Journal of computer-aided molecular design |
Keywords | Field | DocType |
electron-electron repulsion energy,molecular descriptor,molecular quantum similarity measures,QSAR,QSPR | Molecular descriptor,Quantum,Quantitative structure–activity relationship,Molecule,Computational chemistry,Chemistry,Steric effects,Indole test,Partition coefficient,Electron | Journal |
Volume | Issue | ISSN |
14 | 5 | 0920-654X |
Citations | PageRank | References |
9 | 0.77 | 0 |
Authors | ||
4 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Xavier Gironés | 1 | 61 | 8.17 |
| Lluís Amat | 2 | 101 | 11.50 |
| David Robert | 3 | 110 | 12.53 |
| Ramon Carbó-Dorca | 4 | 199 | 28.14 |