These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

112 related articles for article (PubMed ID: 27491789)

  • 1. Defining Known Drug Space Using DFT.
    Matuszek AM; Reynisson J
    Mol Inform; 2016 Feb; 35(2):46-53. PubMed ID: 27491789
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Characteristics of known drug space. Natural products, their derivatives and synthetic drugs.
    Bade R; Chan HF; Reynisson J
    Eur J Med Chem; 2010 Dec; 45(12):5646-52. PubMed ID: 20888084
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Antioxidant behavior of mearnsetin and myricetin flavonoid compounds--a DFT study.
    Sadasivam K; Kumaresan R
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Jun; 79(1):282-93. PubMed ID: 21420896
    [TBL] [Abstract][Full Text] [Related]  

  • 4. The solvatochromic, spectral, and geometrical properties of nifenazone: a DFT/TD-DFT and experimental study.
    Bani-Yaseen AD; Al-Balawi M
    Phys Chem Chem Phys; 2014 Aug; 16(29):15519-26. PubMed ID: 24954054
    [TBL] [Abstract][Full Text] [Related]  

  • 5. The calculated ionization potential and electron affinity of cationic cyanine dyes.
    Delgado JC; Ishikawa Y; Selsby RG
    Photochem Photobiol; 2009; 85(6):1286-98. PubMed ID: 19706146
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Grid-based Continual Analysis of Molecular Interior for Drug Discovery, QSAR and QSPR.
    Potemkin AV; Grishina MA; Potemkin VA
    Curr Drug Discov Technol; 2017; 14(3):181-205. PubMed ID: 28176631
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Three 1-phenylindolin-2-one derivatives displaying different molecular dipole moments and different crystallographic symmetries.
    Wang L; Zhang M; Jin YY; Lu Q; Fang Q
    Acta Crystallogr C Struct Chem; 2015 Jan; 71(Pt 1):69-74. PubMed ID: 25567579
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Synthesis, molecular structure, hydrogen-bonding, NBO and chemical reactivity analysis of a novel 1,9-bis(2-cyano-2-ethoxycarbonylvinyl)-5-(4-hydroxyphenyl)-dipyrromethane: a combined experimental and theoretical (DFT and QTAIM) approach.
    Singh RN; Kumar A; Tiwari RK; Rawat P
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Sep; 113():378-85. PubMed ID: 23747377
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Exploring the Solvatochromism of Betaine 30 with Ab Initio Tools: From Accurate Gas-Phase Calculations to Implicit and Explicit Solvation Models.
    Budzák Š; Jaunet-Lahary T; Laurent AD; Laurence C; Medved' M; Jacquemin D
    Chemistry; 2017 Mar; 23(17):4108-4119. PubMed ID: 27982462
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Size estimation of chemical space: how big is it?
    Drew KL; Baiman H; Khwaounjoo P; Yu B; Reynisson J
    J Pharm Pharmacol; 2012 Apr; 64(4):490-5. PubMed ID: 22420655
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Analysing molecular polar surface descriptors to predict blood-brain barrier permeation.
    Shityakov S; Neuhaus W; Dandekar T; Förster C
    Int J Comput Biol Drug Des; 2013; 6(1-2):146-56. PubMed ID: 23428480
    [TBL] [Abstract][Full Text] [Related]  

  • 12. ADME evaluation in drug discovery. 5. Correlation of Caco-2 permeation with simple molecular properties.
    Hou TJ; Zhang W; Xia K; Qiao XB; Xu XJ
    J Chem Inf Comput Sci; 2004; 44(5):1585-600. PubMed ID: 15446816
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Advantage of the Dissolution/Permeation System for Estimating Oral Absorption of Drug Candidates in the Drug Discovery Stage.
    Miyaji Y; Fujii Y; Takeyama S; Kawai Y; Kataoka M; Takahashi M; Yamashita S
    Mol Pharm; 2016 May; 13(5):1564-74. PubMed ID: 27031624
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Density-functional approaches to noncovalent interactions: a comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals.
    Burns LA; Vázquez-Mayagoitia A; Sumpter BG; Sherrill CD
    J Chem Phys; 2011 Feb; 134(8):084107. PubMed ID: 21361527
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Improving drug candidates by design: a focus on physicochemical properties as a means of improving compound disposition and safety.
    Meanwell NA
    Chem Res Toxicol; 2011 Sep; 24(9):1420-56. PubMed ID: 21790149
    [TBL] [Abstract][Full Text] [Related]  

  • 16. RM1 semi empirical and DFT: B3LYP/3-21G theoretical insights on the confocal Raman experimental observations in qualitative water content of the skin dermis of healthy young, healthy elderly and diabetic elderly women's.
    Téllez S CA; Pereira L; dos Santos L; Fávero P; Martin AA
    Spectrochim Acta A Mol Biomol Spectrosc; 2015; 149():1009-19. PubMed ID: 26165619
    [TBL] [Abstract][Full Text] [Related]  

  • 17. The calculation of polar surface area from first principles: an application of quantum chemical topology to drug design.
    Bytheway I; Darley MG; Popelier PL
    ChemMedChem; 2008 Mar; 3(3):445-53. PubMed ID: 18161739
    [TBL] [Abstract][Full Text] [Related]  

  • 18. QTAIM application in drug development: prediction of relative stability of drug polymorphs from experimental crystal structures.
    Abramov YA
    J Phys Chem A; 2011 Nov; 115(45):12809-17. PubMed ID: 21939257
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Molecular structure, heteronuclear resonance assisted hydrogen bond analysis, chemical reactivity and first hyperpolarizability of a novel ethyl-4-{[(2,4-dinitrophenyl)-hydrazono]-ethyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate: a combined DFT and AIM approach.
    Singh RN; Kumar A; Tiwari RK; Rawat P; Baboo V; Verma D
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Jun; 92():295-304. PubMed ID: 22446779
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Cluster analysis of the DrugBank chemical space using molecular quantum numbers.
    Awale M; Reymond JL
    Bioorg Med Chem; 2012 Sep; 20(18):5372-8. PubMed ID: 22465859
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 6.