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Showing results for comsia
Search for comspa instead (1 results)
CoMSIA and docking study of rhenium based estrogen receptor ligand analogs.
Wolohan P, Reichert DE. Wolohan P, et al. Steroids. 2007 Mar;72(3):247-60. doi: 10.1016/j.steroids.2006.11.011. Epub 2007 Feb 5. Steroids. 2007. PMID: 17280694 Free PMC article. Review.
The binding properties of these novel rhenium based organometallic complexes were studied with a combination of Comparative Molecular Similarity Indices Analysis (CoMSIA) and docking. A total of 29 estrogen receptor ligands consisting of 11 rhenium complexes and 18 organic …
The binding properties of these novel rhenium based organometallic complexes were studied with a combination of Comparative Molecular Simila …
HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitors: SAR and Lead Optimization Using CoMFA and CoMSIA Studies (1995-2016).
Vanangamudi M, Poongavanam V, Namasivayam V. Vanangamudi M, et al. Curr Med Chem. 2017 Nov 17;24(34):3774-3812. doi: 10.2174/0929867324666170705122851. Curr Med Chem. 2017. PMID: 28685686 Review.
METHODS: The conformation dependent-alignment based (CoMFA and CoMSIA) methods have been proven very successful ligand based strategy in the drug design. ...RESULTS: The structure-activity relationship (SAR) revealed from CoMFA and CoMSIA studies of these drug class …
METHODS: The conformation dependent-alignment based (CoMFA and CoMSIA) methods have been proven very successful ligand based strategy …
CoMFA, CoMSIA and HQSAR Analysis of 3-aryl-3-ethoxypropanoic Acid Derivatives as GPR40 Modulators.
Gajjar KA, Gajjar AK. Gajjar KA, et al. Curr Drug Discov Technol. 2020;17(1):100-118. doi: 10.2174/1570163815666180829144431. Curr Drug Discov Technol. 2020. PMID: 30160214
A relationship between the structure and biological activity of these compounds, was derived using a three-dimensional quantitative structure-activity relationship (3D-QSAR) study using CoMFA, CoMSIA and two-dimensional QSAR study using HQSAR methods. METHODS: Building the …
A relationship between the structure and biological activity of these compounds, was derived using a three-dimensional quantitative structur …
Ligand-based computer-aided pesticide design. A review of applications of the CoMFA and CoMSIA methodologies.
Bordás B, Komíves T, Lopata A. Bordás B, et al. Pest Manag Sci. 2003 Apr;59(4):393-400. doi: 10.1002/ps.614. Pest Manag Sci. 2003. PMID: 12701699 Review.
An overview is given of the CoMFA (comparative molecular field analysis) and CoMSIA (comparative molecular similarity indices analysis) methodologies that are established ligand-based molecular design tools widely used by medicinal and pesticide chemists. In the absence of …
An overview is given of the CoMFA (comparative molecular field analysis) and CoMSIA (comparative molecular similarity indices analysi …
CoMFA, CoMSIA, Topomer CoMFA, HQSAR, molecular docking and molecular dynamics simulations study of triazine morpholino derivatives as mTOR inhibitors for the treatment of breast cancer.
Chhatbar DM, Chaube UJ, Vyas VK, Bhatt HG. Chhatbar DM, et al. Comput Biol Chem. 2019 Jun;80:351-363. doi: 10.1016/j.compbiolchem.2019.04.017. Epub 2019 May 3. Comput Biol Chem. 2019. PMID: 31085426
mTOR has become a promising target for many types of cancer like breast, lung and renal cell carcinoma. CoMFA, CoMSIA, Topomer CoMFA and HQSAR were performed on the series of 39 triazine morpholino derivatives. CoMFA analysis showed q(2) value of 0.735, r(2)(cv) value of 0 …
mTOR has become a promising target for many types of cancer like breast, lung and renal cell carcinoma. CoMFA, CoMSIA, Topomer CoMFA …
SVM classification and CoMSIA modeling of UGT1A6 interacting molecules.
Ghemtio L, Soikkeli A, Yliperttula M, Hirvonen J, Finel M, Xhaard H. Ghemtio L, et al. J Chem Inf Model. 2014 Apr 28;54(4):1011-26. doi: 10.1021/ci400577a. Epub 2014 Mar 18. J Chem Inf Model. 2014. PMID: 24588678
The most predictive CoMSIA model was analyzed in the light of a homology modeled UGT1A6 structure, with leave-one-out cross-validation, yielding a q2 of 0.62 and r2 of 0.91 on the training set and a r2(pred) of 0.82 on the test set. The CoMSIA contour plots highligh …
The most predictive CoMSIA model was analyzed in the light of a homology modeled UGT1A6 structure, with leave-one-out cross-validatio …
CoMFA and CoMSIA 3D-QSAR analysis of DMDP derivatives as anti-cancer agents.
Srivastava V, Kumar A, Mishra BN, Siddiqi MI. Srivastava V, et al. Bioinformation. 2008 Jun 27;2(9):384-91. doi: 10.6026/97320630002384. Bioinformation. 2008. PMID: 18795111 Free PMC article.
The best prediction were obtained with a CoMFA standard model (q(2) = 0.530, r(2) = 0.903) and with CoMSIA combined steric, electrostatic, hydrophobic and hydrogen bond donor fields (q(2) = 0.548, r(2) = 0.909). ...The resulting contour maps produced by the best CoMFA and …
The best prediction were obtained with a CoMFA standard model (q(2) = 0.530, r(2) = 0.903) and with CoMSIA combined steric, electrost …
CoMFA and CoMSIA analysis of ACE-inhibitory, antimicrobial and bitter-tasting peptides.
Wu S, Qi W, Su R, Li T, Lu D, He Z. Wu S, et al. Eur J Med Chem. 2014 Sep 12;84:100-6. doi: 10.1016/j.ejmech.2014.07.015. Epub 2014 Jul 7. Eur J Med Chem. 2014. PMID: 25016232
Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were applied to the ACE-inhibitory, antimicrobial, and bitter-tasting peptides. ...
Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were applied to the ACE-i …
Ligand-based CoMFA and CoMSIA studies on chromone derivatives as radical scavengers.
Phosrithong N, Ungwitayatorn J. Phosrithong N, et al. Bioorg Chem. 2013 Aug;49:9-15. doi: 10.1016/j.bioorg.2013.06.003. Epub 2013 Jun 12. Bioorg Chem. 2013. PMID: 23838011
The antioxidant activity for a series of chromone compounds, evaluated by DPPH free radical scavenging assay, were subjected to 3D-QSAR studies using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA). All 48 chromon …
The antioxidant activity for a series of chromone compounds, evaluated by DPPH free radical scavenging assay, were subjected to 3D-QSAR stud …
1,123 results