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■ Abbreviation / Long Form : CoMSIA / comparative molecular similarity indices analysis

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Total Number of Papers: 505
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Abbreviation:   CoMSIA  (>> Co-occurring Abbreviation)
Long Form:   comparative molecular similarity indices analysis
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No. Year Title Co-occurring Abbreviation
2020 3D-QSAR, docking and ADMET properties of aurone analogues as antimalarial agents. CoMFA
2020 A Double-Activity (Green Algae Toxicity and Bacterial Genotoxicity) 3D-QSAR Model Based on the Comprehensive Index Method and Its Application in Fluoroquinolones' Modification. CIP, cSDEP, FNRs, SEE, SEP
2020 An invitro and in silico investigation of human pregnane X receptor agonistic activity of poly- and perfluorinated compounds using the heuristic method-best subset and comparative similarity indices analysis. AD, HM-BSM, hPXR, PFCs, QSAR, RMSE
2020 Appraisal of the role of In silico Methods in Pyrazole based drug design. CoMFA, MD, QSAR, SBVS
2020 Combined 3D-QSAR, molecular docking and molecular dynamics study on the benzimidazole inhibitors targeting HCV NS5B polymerase. CoMFA, HCV, NS5B
2020 Enhanced Biodegradation of Phthalic Acid Esters' Derivatives by Plasticizer-Degrading Bacteria (Burkholderia cepacia, Archaeoglobus fulgidus, Pseudomonas aeruginosa) Using a Correction 3D-QSAR Model. PAEs, POPs
2020 Environmentally Friendly Fluoroquinolone Derivatives with Lower Plasma Protein Binding Rate Designed Using 3D-QSAR, Molecular Docking and Molecular Dynamics Simulation. TRO
2020 Identification of Structural Features for the Inhibition of OAT3-Mediated Uptake of Enalaprilat by Selected Drugs and Flavonoids. CoMFA, OAT3, SAR, URAT1
2020 In silico design novel (5-imidazol-2-yl-4-phenylpyrimidin-2-yl)[2-(2-pyridylamino)ethyl]amine derivatives as inhibitors for glycogen synthase kinase 3 based on 3D-QSAR, molecular docking and molecular dynamics simulation. CoMFA, GSK-3, MD
10  2020 Insight into potent leads for alzheimer's disease by using several artificial intelligence algorithms. AD, AI, C3b, CoMFA, GSNOR, PERK, TCM
11  2020 Investigations of Retinoic Acid Receptor-Related Orphan Receptor-Ramma t (RORgammat) Agonists: A Combination of 3D-QSAR, Molecular Docking and Molecular Dynamics. CoMFA, MD, RORgammat
12  2020 Molecular-Level Understanding of the Somatostatin Receptor 1 (SSTR1)-Ligand Binding: A Structural Biology Study Based on Computational Methods. CoMFA, DFT, GPCRs, MD, SSTR1
13  2020 Novel Anthraquinone Compounds Inhibit Colon Cancer Cell Proliferation via the Reactive Oxygen Species/JNK Pathway. CoMFA, ROS
14  2020 Profiling the Structural Determinants of Aryl Benzamide Derivatives as Negative Allosteric Modulators of mGluR5 by In Silico Study. CoMFA, MD, mGluR5, NAMs
15  2020 QSAR studies on benzothiophene derivatives as Plasmodium falciparum N-myristoyltransferase inhibitors: Molecular insights into affinity and selectivity. CoMFA, HQSAR, NMT, PfNMT, QSAR
16  2020 QSAR studies on hepatitis C virus NS5A protein tetracyclic inhibitors in wild type and mutants by CoMFA and CoMSIA. CoMFA, HCV
17  2020 Quantitative structure-activity relationships analysis, homology modeling, docking and molecular dynamics studies of triterpenoid saponins as Kirsten rat sarcoma inhibitors. ADMET, CoMFA, fs, KRAS, MD, NSCLC, QMEAN, QSAR
18  2020 Quantum mechanics and 3D-QSAR studies on thienopyridine analogues: inhibitors of IKKbeta. CoMFA, IKKbeta, NF-kappaB
19  2019 A selectivity study of benzenesulfonamide derivatives on human carbonic anhydrase II/IX by 3D-QSAR, Molecular Docking and Molecular Dynamics Simulation. CoMFA, hCA
20  2019 Application of quantitative structure-activity relationship analysis on an antibody and alternariol-like compounds interaction study. CoMFA
21  2019 Biological enrichment prediction of polychlorinated biphenyls and novel molecular design based on 3D-QSAR/HQSAR associated with molecule docking. CoMFA, HQSAR, PCB
22  2019 Combined comparative molecular field analysis, comparative molecular similarity indices analysis, molecular docking and molecular dynamics studies of histone deacetylase 6 inhibitors. CoMFA, HDAC6
23  2019 Computational investigation of imidazopyridine analogs as protein kinase B (Akt1) allosteric inhibitors by using 3D-QSAR, molecular docking and molecular dynamics simulations. CoMFA, MD, MM-GBSA
24  2019 Deep Learning and Random Forest Approach for Finding the Optimal Traditional Chinese Medicine Formula for Treatment of Alzheimer's Disease. AD, GSK3beta, MLR, RF, SVM, TCM
25  2019 Discovery of 2-(3,4-dialkoxyphenyl)-2-(substituted pyridazin-3-yl)acetonitriles as phosphodiesterase 4 inhibitors with anti-neuroinflammation potential based on three-dimensional quantitative structure-activity relationship study. CoMFA, PDE4
26  2019 Docking-based 3D-QSAR (CoMFA, CoMFA-RG, CoMSIA) study on hydroquinoline and thiazinan-4-one derivatives as selective COX-2 inhibitors. CoMFA, CoMFA-RG
27  2019 Improved 3D-QSAR prediction by multiple-conformational alignment: A case study on PTP1B inhibitors. CCBA, CoMFA, DBA, PBA
28  2019 In Silico Exploration of Aryl Halides Analogues as Checkpoint Kinase 1 Inhibitors by Using 3D QSAR, Molecular Docking Study, and ADMET Screening. ADMET, Chk1, CoMFA
29  2019 In silico profiling the interaction mechanism of 2,5-diketopiperazine derivatives as oxytocin antagonists. CoMFA, MD, OTR
30  2019 In silico studies on potential TNKS inhibitors: a combination of pharmacophore and 3D-QSAR modelling, virtual screening, molecular docking and molecular dynamics. CoMFA, TNKS
31  2019 Insight into structural requirements of ACE inhibitory dipeptides: QSAR and molecular docking studies. ACE, CoMFA, QSAR
32  2019 Probing the binding mechanism of substituted pyridine derivatives as effective and selective lysine-specific demethylase 1 inhibitors using 3D-QSAR, molecular docking and molecular dynamics simulations. CoMFA, LSD1, MD, MM-PBSA
33  2019 Quantitative Structure Activity Relationship Studies and Molecular Dynamics Simulations of 2-(Aryloxyacetyl)cyclohexane-1,3-Diones Derivatives as 4-Hydroxyphenylpyruvate Dioxygenase Inhibitors. CADD, CoMFA, HPPD, MD
34  2019 Screening of novel histone deacetylase 7 inhibitors through molecular docking followed by a combination of molecular dynamics simulations and ligand-based approach. HDAC7
35  2019 Structural characterization of plasmodial aminopeptidase: a combined molecular docking and QSAR-based in silico approaches. CoMFA
36  2019 Toward a better understanding of the interaction between somatostatin receptor 2 and its ligands: a structural characterization study using molecular dynamics and conceptual density functional theory. DFT, SSTR2
37  2019 Toward steroidal anticancer drugs: Non-parametric and 3D-QSAR modeling of 17-picolyl and 17-picolinylidene androstanes with antiproliferative activity on breast adenocarcinoma cells. CoMFA, SRD
38  2019 Understanding the structural features of JAK2 inhibitors: a combined 3D-QSAR, DFT and molecular dynamics study. CoMFA
39  2018 2D-QSAR and 3D-QSAR simulations for the reaction rate constants of organic compounds in ozone-hydrogen peroxide oxidation. QSAR
40  2018 3D QSAR studies, molecular docking and ADMET evaluation, using thiazolidine derivatives as template to obtain new inhibitors of PIM1 kinase. PIM1
41  2018 3D-QSAR, molecular docking, and molecular dynamic simulations for prediction of new Hsp90 inhibitors based on isoxazole scaffold. CoMFA, Hsp90, MD
42  2018 An explorative study on potent Gram-negative specific LpxC inhibitors: CoMFA, CoMSIA, HQSAR and molecular docking. CoMFA, HQSAR
43  2018 Computer aided drug design based on 3D-QSAR and molecular docking studies of 5-(1H-indol-5-yl)-1,3,4-thiadiazol-2-amine derivatives as PIM2 inhibitors: a proposal to chemists. CoMFA
44  2018 In silico exploration of aryl sulfonamide analogs as voltage-gated sodium channel 1.7 inhibitors by using 3D-QSAR, molecular docking study, and molecular dynamics simulations. CoMFA, MD
45  2018 Insight into the interaction mechanism of human SGLT2 with its inhibitors: 3D-QSAR studies, homology modeling, and molecular docking and molecular dynamics simulations. CoMFA, hSGLT2, MD
46  2018 Investigations of Structural Requirements for BRD4 Inhibitors through Ligand- and Structure-Based 3D QSAR Approaches. BRD4, CoMFA, LOO
47  2018 Modification of Hexachlorobenzene to Molecules with Lower Long-Range Transport Potentials Using 3D-QSAR Models with a Full Factor Experimental Design. CBs, CoMFA
48  2018 Molecular description of alpha-keto-based inhibitors of cruzain with activity against Chagas disease combining 3D-QSAR studies and molecular dynamics. CoMFA, MD, PLS
49  2018 Molecular Modeling Studies on Carbazole Carboxamide Based BTK Inhibitors Using Docking and Structure-Based 3D-QSAR. BTK, CoMFA, NSAIDs, RA, SAARDs
50  2018 Molecular Modeling Study for the Design of Novel Peroxisome Proliferator-Activated Receptor Gamma Agonists using 3D-QSAR and Molecular Docking. CoMFA, PPARgamma
51  2018 Rational design of methicillin resistance staphylococcus aureus inhibitors through 3D-QSAR, molecular docking and molecular dynamics simulations. CoMFA
52  2018 Structural exploration of hydroxyethylamines as HIV-1 protease inhibitors: new features identified. CoMFA, HIV-1, HQSAR, QSAR
53  2018 Structural insights of Staphylococcus aureus FtsZ inhibitors through molecular docking, 3D-QSAR and molecular dynamics simulations. CoMFA, FtsZ, QSAR
54  2018 Structure-activity relationship analysis of carbobicyclo and oxabicyclo succinimide analogs as potential androgen receptor antagonists. AR, CoMFA, MLR, PCa
55  2018 Structure-Activity Relationship of Xanthones as Inhibitors of Xanthine Oxidase. CoMFA, XO
56  2018 Structure-Activity Relationships Based on 3D-QSAR CoMFA/CoMSIA and Design of Aryloxypropanol-Amine Agonists with Selectivity for the Human beta3-Adrenergic Receptor and Anti-Obesity and Anti-Diabetic Profiles. CoMFA, OAB
57  2018 Studies on the Dual Activity of EGFR and HER-2 Inhibitors Using Structure-Based Drug Design Techniques. CoMFA
58  2018 Synthesis, evaluation and CoMFA/CoMSIA study of nitrofuranyl methyl N-heterocycles as novel antitubercular agents. CoMFA
59  2018 Virtual Screening, Biological Evaluation, and 3D-QSAR Studies of New HIV-1 Entry Inhibitors That Function via the CD4 Primary Receptor. CoMFA, HIV-1
60  2017 3D QSAR studies, pharmacophore modeling, and virtual screening of diarylpyrazole-benzenesulfonamide derivatives as a template to obtain new inhibitors, using human carbonic anhydrase II as a model protein. CoMFA, LOO
61  2017 3D-QSAR (CoMFA, CoMSIA), molecular docking and molecular dynamics simulations study of 6-aryl-5-cyano-pyrimidine derivatives to explore the structure requirements of LSD1 inhibitors. CoMFA, LSD1
62  2017 3D-QSAR, molecular dynamics simulations, and molecular docking studies on pyridoaminotropanes and tetrahydroquinazoline as mTOR inhibitors. CoMFA, mTOR, SEH, SEHDA
63  2017 Assessment of long-range transport potential of polychlorinated Naphthalenes based on three-dimensional QSAR models. CoMFA, PCN
64  2017 Attenuation of the Atmospheric Migration Ability of Polychlorinated Naphthalenes (PCN-2) Based on Three-dimensional QSAR Models with Full Factor Experimental Design. PCN
65  2017 Benzimidazole-based derivatives as privileged scaffold developed for the treatment of the RSV infection: a computational study exploring the potency and cytotoxicity profiles. CoMFA, RSV
66  2017 Benzoflavonoids Structure Hinders Human Colon Cancer Clonogenicity. CoMFA, QSAR
67  2017 Combined CoMFA and CoMSIA 3D-QSAR study of benzimidazole and benzothiophene derivatives with selective affinity for the CB2 cannabinoid receptor. CoMFA, ECS
68  2017 Comparative molecular field analysis of chromatographic hydrophobicity indices for some coumarin analogs. ADME, CHI, CoMFA, QSPR
69  2017 Comparative QSAR studies using HQSAR, CoMFA, and CoMSIA methods on cyclic sulfone hydroxyethylamines as BACE1 inhibitors. AD, CoMFA, HQSAR
70  2017 Exhaustive CoMFA and CoMSIA analyses around different chemical entities: a ligand-based study exploring the affinity and selectivity profiles of 5-HT1A ligands. 5-HT1A, CoMFA
71  2017 Insights into the Structural Requirements of Potent Brassinosteroids as Vegetable Growth Promoters Using Second-Internode Elongation as Biological Activity: CoMFA and CoMSIA Studies. CoMFA
72  2017 Mechanism Exploration of Arylpiperazine Derivatives Targeting the 5-HT2A Receptor by In Silico Methods. 5-HT2A, CoMFA, MD
73  2017 Modification of polychlorinated phenols and evaluation of their toxicity, biodegradation and bioconcentration using three-dimensional quantitative structure-activity relationship models. CoMFA, PCP, SEP
74  2017 Molecular modeling study for the design of novel acetyl-CoA carboxylase inhibitors using 3D QSAR, molecular docking and dynamic simulations. ACC, CoMFA
75  2017 Molecular modeling-driven approach for identification of Janus kinase 1 inhibitors through 3D-QSAR, docking and molecular dynamics simulations. CoMFA, JAK-STAT, JAK1, MD
76  2017 Pentachlorophenol molecule design with lower bioconcentration through 3D-QSAR associated with molecule docking. logBCFs, PCP
77  2017 QSAR modeling and in silico design of small-molecule inhibitors targeting the interaction between E3 ligase VHL and HIF-1alpha. CoMFA, GFA, PPIs
78  2017 Synthesis, fungicidal evaluation and 3D-QSAR studies of novel 1,3,4-thiadiazole xylofuranose derivatives. CoMFA
79  2016 3D-QSAR analysis of a series of S-DABO derivatives as anti-HIV agents by CoMFA and CoMSIA. CoMFA, NNRTIs
80  2016 3D-QSAR AND CONTOUR MAP ANALYSIS OF TARIQUIDAR ANALOGUES AS MULTIDRUG RESISTANCE PROTEIN-1 (MRP1) INHIBITORS. 3D-QSAR, ABC, CoMFA, MRP1, MRP1
81  2016 3D-QSAR and docking studies of flavonoids as potent Escherichia coli inhibitors. ATP, CoMFA, GyrB, QSAR
82  2016 3D-QSAR Studies on Barbituric Acid Derivatives as Urease Inhibitors and the Effect of Charges on the Quality of a Model. CoMFA
83  2016 3D-QSAR Studies on the Biological Activity of Imidazolidinylpiperidinylbenzoic Acids as Chemokine Receptor Antagonists. AIDS, CCR5, CoMFA, HIV-1
84  2016 Additional synthesis on thiophene-containing trisubstituted methanes (TRSMs) as inhibitors of M. tuberculosis and 3D-QSAR studies. CoMFA, Mtb, TRSMs
85  2016 Broad-Specificity Chemiluminescence Enzyme Immunoassay for (Fluoro)quinolones: Hapten Design and Molecular Modeling Study of Antibody Recognition. CoMFA, ic-CLEIA, LOD, MRLs
86  2016 Chemical Structure-Biological Activity Models for Pharmacophores' 3D-Interactions. CoMFA, MTD, SPECTRAL-SAR
87  2016 Comprehensive Modeling and Discovery of Mebendazole as a Novel TRAF2- and NCK-interacting Kinase Inhibitor. TNIK
88  2016 Computational Analysis of Structure-Based Interactions for Novel H₁-Antihistamines. ---
89  2016 Design and prediction of new acetylcholinesterase inhibitor via quantitative structure activity relationship of huprines derivatives. AChE, AD, CoMFA, HQSAR, QSAR
90  2016 Design of Novel Chemotherapeutic Agents Targeting Checkpoint Kinase 1 Using 3D-QSAR Modeling and Molecular Docking Methods. Chk1, CoMFA
91  2016 Design, synthesis, antiviral activity and three-dimensional quantitative structure-activity relationship study of novel 1,4-pentadien-3-one derivatives containing the 1,3,4-oxadiazole moiety. CoMFA, TMV
92  2016 Developing a CoMSIA Model for Inhibition of COX-2 by Resveratrol Derivatives. COX-2
93  2016 Development of a credible 3D-QSAR CoMSIA model and docking studies for a series of triazoles and tetrazoles containing 11beta-HSD1 inhibitors. CoMFA
94  2016 Development of Quantitative Structure-Activity Relationship Models for Predicting Chronic Toxicity of Substituted Benzenes to Daphnia Magna. CoMFA, RMSE
95  2016 Docking and three-dimensional quantitative structure-activity relationship analyses of imidazole and thiazolidine derivatives as Aurora A kinase inhibitors. ---
96  2016 Enantiospecific Synthesis and Cytotoxicity Evaluation of Oximidine II Analogues. ---
97  2016 Identification of the Structural Features of Guanine Derivatives as MGMT Inhibitors Using 3D-QSAR Modeling Combined with Molecular Docking. CoMFA
98  2016 In silico study on beta-aminoketone derivatives as thyroid hormone receptor inhibitors: a combined 3D-QSAR and molecular docking study. CoMFA, TR
99  2016 Interaction mechanism exploration of HEA derivatives as BACE1 inhibitors by in silico analysis. AD, BACE1, HEA, MD
100  2016 Investigation of an Immunoassay with Broad Specificity to Quinolone Drugs by Genetic Algorithm with Linear Assignment of Hypermolecular Alignment of Data Sets and Advanced Quantitative Structure-Activity Relationship Analysis. ciELISA, CoMFA, LODs, MRLs, PAZ, QNs