Quantitative structure-activity relationship modeling of mosquito repellents using calculated descriptors
Summary: Quantitative structure-activity relationship (QSAR) modeling of 40 DEET-related mosquito repellents was carried out using calculated molecular descriptors. When the four different classes of descriptors (topochemical, topostructural, geometrical and quantum chemical) were used in a hierarch...
| Permalink: | http://skupnikatalog.nsk.hr/Record/nsk.NSK01000717416/Details |
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| Matična publikacija: |
Croatica chemica acta 81 (2008), 2 ; str. 333-340 |
| Glavni autor: | Natarajan, Ramanathan (-) |
| Ostali autori: | Basak, Subhash C. (-), Mills, Denise, Kraker, Jessica J., Hawkins, Douglas M. |
| Vrsta građe: | Članak |
| Jezik: | eng |
| Predmet: | |
| Online pristup: |
CROATICA CHEMICA ACTA |
| LEADER | 02609caa a2200349 ir4500 | ||
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| 001 | NSK01000717416 | ||
| 003 | HR-ZaNSK | ||
| 005 | 20151214133352.0 | ||
| 007 | ta | ||
| 008 | 091027s2008 ci ||| ||eng | ||
| 035 | |9 (HR-ZaNSK)719990 | ||
| 035 | |a (HR-ZaNSK)000717416 | ||
| 040 | |a HR-ZaNSK |b hrv |c HR-ZaNSK |e ppiak | ||
| 041 | 0 | |a eng |b hrv | |
| 042 | |a croatica | ||
| 080 | |a 54 |2 MRF 1998. | ||
| 100 | 1 | |a Natarajan, Ramanathan | |
| 245 | 1 | 0 | |a Quantitative structure-activity relationship modeling of mosquito repellents using calculated descriptors / |c Ramanathan Natarajan, Subhash C. Basak, Denise Mills, Jessica J. Kraker, Douglas M. Hawkins. |
| 300 | |b Ilustr. | ||
| 500 | |a 22nd Dubrovnik International Course & Conference MATH / CHEM / COMP 2007, Dubrovnik, June 11–16, 2007 | ||
| 504 | |a Bibliografija: 30 jed | ||
| 504 | |a Sažetak | ||
| 520 | 8 | |a Summary: Quantitative structure-activity relationship (QSAR) modeling of 40 DEET-related mosquito repellents was carried out using calculated molecular descriptors. When the four different classes of descriptors (topochemical, topostructural, geometrical and quantum chemical) were used in a hierarchical fashion, topochemical descriptors were found to explain much of the variance in the data and this indicated the importance of the chemical nature of the atoms and groups towards repellency of these compounds. Ridge regression (RR) outperformed partial least square regression (PLS) and principal component regression (PCR). We also used descriptor thinning via a modified Gram-Schmidt algorithm prior to ridge regression. This resulted in a four-parameter model with a 20-fold cross-validated R2 of 0.734. The q2 (R2cv) reported here is the "true-q2" because the descriptor thinning was embedded within the cross-validation step. Inclusion of any calculated physicochemical property (secondary descriptor) did not result in improvement of the models built with the calculated molecular descriptors (primary descriptors). This result has great implications in the QSAR assisted design of new mosquito repellents because calculation of the primary descriptors does not require any input other than the molecular structure | |
| 653 | 0 | |a Repelent za komarce |a Molekularni deskriptori | |
| 700 | 1 | |a Basak, Subhash C. | |
| 700 | 1 | |a Mills, Denise | |
| 700 | 1 | |a Kraker, Jessica J. | |
| 700 | 1 | |a Hawkins, Douglas M. | |
| 773 | 0 | |t Croatica chemica acta |x 0011-1643 |g 81 (2008), 2 ; str. 333-340 |w nsk.(HR-ZaNSK)000001621 | |
| 981 | |b B10/08 |p CRO | ||
| 998 | |a rado091027 |c vol2o120829 | ||
| 856 | 4 | 2 | |u http://public.carnet.hr/ccacaa/ |y CROATICA CHEMICA ACTA |