QSPR modeling of enthalpies of formation for organometallic compounds by SMART-based optimal descriptors
Copyright 2009 Wiley Periodicals, Inc..
A quantitative structure-property relationship (QSPR) model for the prediction of gas-phase enthalpy of formation has been developed, using as chemical information descriptors based on the SMART notation, which is an alternative to SMILES. The model is one-variable equation. The SMART-based descriptors are calculated with correlation weights of SMART attributes which are obtained by the Monte Carlo method. The model addressed organometallic compounds. Statistical characteristics of the model are the following: n = 104, r2 = 0.9944, s = 19.6 (kJ/mol), F = 18,269 (training set) and n = 28, r2 = 0.9909, s = 28.8 (kJ/mol), F = 2832 (test set).
| Medienart: |
E-Artikel |
|---|
| Erscheinungsjahr: |
2009 |
|---|---|
| Erschienen: |
2009 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:30 |
|---|---|
| Enthalten in: |
Journal of computational chemistry - 30(2009), 15 vom: 30. Nov., Seite 2576-82 |
| Sprache: |
Englisch |
|---|
| Beteiligte Personen: |
Toropov, Andrey A [VerfasserIn] |
|---|
| Links: |
|---|
| Themen: |
Journal Article |
|---|
| Anmerkungen: |
Date Completed 14.12.2009 Date Revised 29.09.2009 published: Print Citation Status MEDLINE |
|---|
| doi: |
10.1002/jcc.21263 |
|---|
| funding: |
|
|---|---|
| Förderinstitution / Projekttitel: |
|
| PPN (Katalog-ID): |
NLM187885095 |
|---|
| LEADER | 01000naa a22002652 4500 | ||
|---|---|---|---|
| 001 | NLM187885095 | ||
| 003 | DE-627 | ||
| 005 | 20231223180929.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 231223s2009 xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.1002/jcc.21263 |2 doi | |
| 028 | 5 | 2 | |a pubmed24n0626.xml |
| 035 | |a (DE-627)NLM187885095 | ||
| 035 | |a (NLM)19373829 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rakwb | ||
| 041 | |a eng | ||
| 100 | 1 | |a Toropov, Andrey A |e verfasserin |4 aut | |
| 245 | 1 | 0 | |a QSPR modeling of enthalpies of formation for organometallic compounds by SMART-based optimal descriptors |
| 264 | 1 | |c 2009 | |
| 336 | |a Text |b txt |2 rdacontent | ||
| 337 | |a ƒaComputermedien |b c |2 rdamedia | ||
| 338 | |a ƒa Online-Ressource |b cr |2 rdacarrier | ||
| 500 | |a Date Completed 14.12.2009 | ||
| 500 | |a Date Revised 29.09.2009 | ||
| 500 | |a published: Print | ||
| 500 | |a Citation Status MEDLINE | ||
| 520 | |a Copyright 2009 Wiley Periodicals, Inc. | ||
| 520 | |a A quantitative structure-property relationship (QSPR) model for the prediction of gas-phase enthalpy of formation has been developed, using as chemical information descriptors based on the SMART notation, which is an alternative to SMILES. The model is one-variable equation. The SMART-based descriptors are calculated with correlation weights of SMART attributes which are obtained by the Monte Carlo method. The model addressed organometallic compounds. Statistical characteristics of the model are the following: n = 104, r2 = 0.9944, s = 19.6 (kJ/mol), F = 18,269 (training set) and n = 28, r2 = 0.9909, s = 28.8 (kJ/mol), F = 2832 (test set) | ||
| 650 | 4 | |a Journal Article | |
| 650 | 4 | |a Research Support, Non-U.S. Gov't | |
| 650 | 7 | |a Organometallic Compounds |2 NLM | |
| 700 | 1 | |a Toropova, Alla P |e verfasserin |4 aut | |
| 700 | 1 | |a Benfenati, Emilio |e verfasserin |4 aut | |
| 700 | 1 | |a Manganaro, Alberto |e verfasserin |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t Journal of computational chemistry |d 1984 |g 30(2009), 15 vom: 30. Nov., Seite 2576-82 |w (DE-627)NLM098138448 |x 1096-987X |7 nnns |
| 773 | 1 | 8 | |g volume:30 |g year:2009 |g number:15 |g day:30 |g month:11 |g pages:2576-82 |
| 856 | 4 | 0 | |u http://dx.doi.org/10.1002/jcc.21263 |3 Volltext |
| 912 | |a GBV_USEFLAG_A | ||
| 912 | |a GBV_NLM | ||
| 951 | |a AR | ||
| 952 | |d 30 |j 2009 |e 15 |b 30 |c 11 |h 2576-82 | ||