121 related articles for article (PubMed ID: 27180419)
1. ELECTRON DONOR ACCEPTOR DESCRIPTORS OF THE SINGLE AND DOUBLE BONDED SUBSTITUENT AND HETEROATOM INCORPORATION EFFECTS. A REVIEW.
Mazurek A
Acta Pol Pharm; 2016; 73(2):269-83. PubMed ID: 27180419
[TBL] [Abstract][Full Text] [Related]
2. The sEDA(=) and pEDA(=) descriptors of the double bonded substituent effect.
Mazurek A; Dobrowolski JC
Org Biomol Chem; 2013 May; 11(18):2997-3013. PubMed ID: 23532500
[TBL] [Abstract][Full Text] [Related]
3. Heteroatom incorporation effect in σ- and π-electron systems: the sEDA(II) and pEDA(II) descriptors.
Mazurek A; Dobrowolski JC
J Org Chem; 2012 Mar; 77(6):2608-18. PubMed ID: 22329449
[TBL] [Abstract][Full Text] [Related]
4. Substituent Effect on the σ- and π-Electron Structure of the Nitro Group and the Ring in Meta- and Para-Substituted Nitrobenzenes.
Szatylowicz H; Jezuita A; Ejsmont K; Krygowski TM
J Phys Chem A; 2017 Jul; 121(27):5196-5203. PubMed ID: 28621536
[TBL] [Abstract][Full Text] [Related]
5. Substituent Effect in the First Excited Singlet State of Monosubstituted Benzenes.
Dobrowolski JC; Lipiński PFJ; Karpińska G
J Phys Chem A; 2018 May; 122(19):4609-4621. PubMed ID: 29698609
[TBL] [Abstract][Full Text] [Related]
6. Electron-density descriptors as predictors in quantitative structure--activity/property relationships and drug design.
Matta CF; Arabi AA
Future Med Chem; 2011 Jun; 3(8):969-94. PubMed ID: 21707400
[TBL] [Abstract][Full Text] [Related]
7. Toward a physical interpretation of substituent effects: the case of fluorine and trifluoromethyl groups.
Siodła T; Ozimiński WP; Hoffmann M; Koroniak H; Krygowski TM
J Org Chem; 2014 Aug; 79(16):7321-31. PubMed ID: 25046196
[TBL] [Abstract][Full Text] [Related]
8. Substituent Effect in the Cation Radicals of Monosubstituted Benzenes.
Dobrowolski JC; Dudek WM; Karpińska G; Baraniak A
Int J Mol Sci; 2021 Jun; 22(13):. PubMed ID: 34203254
[TBL] [Abstract][Full Text] [Related]
9. Substituent effects in 1-nitro-4-substituted bicyclo[2.2.2]octane derivatives: inductive or field effects?
Krygowski TM; Oziminski WP
J Mol Model; 2014 Aug; 20(8):2352. PubMed ID: 25031077
[TBL] [Abstract][Full Text] [Related]
10. Substituent Effect in the First Excited Triplet State of Monosubstituted Benzenes.
Dobrowolski JC; Karpińska G
ACS Omega; 2020 Apr; 5(16):9477-9490. PubMed ID: 32363300
[TBL] [Abstract][Full Text] [Related]
11. Theoretical modeling of molecular spectra parameters of disubstituted diacetylenes.
Roman M; Dobrowolski JC; Baranska M
J Chem Inf Model; 2011 Feb; 51(2):283-95. PubMed ID: 21254762
[TBL] [Abstract][Full Text] [Related]
12. Modeling biophysical and biological properties from the characteristics of the molecular electron density, electron localization and delocalization matrices, and the electrostatic potential.
Matta CF
J Comput Chem; 2014 Jun; 35(16):1165-98. PubMed ID: 24777743
[TBL] [Abstract][Full Text] [Related]
13. Lipophilicity in drug design: an overview of lipophilicity descriptors in 3D-QSAR studies.
Ginex T; Vazquez J; Gilbert E; Herrero E; Luque FJ
Future Med Chem; 2019 May; 11(10):1177-1193. PubMed ID: 30799643
[TBL] [Abstract][Full Text] [Related]
14. Can descriptors of the electron density distribution help to distinguish functional groups?
Burton J; Meurice N; Leherte L; Vercauteren DP
J Chem Inf Model; 2008 Oct; 48(10):1974-83. PubMed ID: 18831545
[TBL] [Abstract][Full Text] [Related]
15. Quantitative structure-activity relationship for cyclic imide derivatives of protoporphyrinogen oxidase inhibitors: a study of quantum chemical descriptors from density functional theory.
Wan J; Zhang L; Yang G; Zhan CG
J Chem Inf Comput Sci; 2004; 44(6):2099-105. PubMed ID: 15554680
[TBL] [Abstract][Full Text] [Related]
16. Skin permeation rate as a function of chemical structure.
Katritzky AR; Dobchev DA; Fara DC; Hür E; Tämm K; Kurunczi L; Karelson M; Varnek A; Solov'ev VP
J Med Chem; 2006 Jun; 49(11):3305-14. PubMed ID: 16722649
[TBL] [Abstract][Full Text] [Related]
17. Computational quantum chemistry and adaptive ligand modeling in mechanistic QSAR.
De Benedetti PG; Fanelli F
Drug Discov Today; 2010 Oct; 15(19-20):859-66. PubMed ID: 20709183
[TBL] [Abstract][Full Text] [Related]
18. Development of a general quantum-chemical descriptor for steric effects: density functional theory based QSAR study of herbicidal sulfonylurea analogues.
Xi Z; Yu Z; Niu C; Ban S; Yang G
J Comput Chem; 2006 Oct; 27(13):1571-6. PubMed ID: 16868987
[TBL] [Abstract][Full Text] [Related]
19. Quantifying hydrogen bonding in QSAR and molecular modeling.
Raevsky OA; Skvortsov VS
SAR QSAR Environ Res; 2005 Jun; 16(3):287-300. PubMed ID: 15804815
[TBL] [Abstract][Full Text] [Related]
20. Investigating the utility of momentum-space descriptors for predicting blood-brain barrier penetration.
Al-Fahemi JH; Cooper DL; Allan NL
J Mol Graph Model; 2007 Oct; 26(3):607-12. PubMed ID: 17300970
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]