3D-QSAR study of adamantyl N-benzylbenzamides as melanogenesis inhibitors
Keywords: CoMFA; CoMSIA; 3D-QSAR; Melanogenesis; N-Benzylbenzamide;
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Quantitative studies on structure-ORAC relationships of anthocyanins from eggplant and radish using 3D-QSAR
Keywords: 3D-QSAR; 3-dimensional quantitative structure activity relationship; ORAC; oxygen radical absorbing capacity; CoMFA; comparative molecular field analysis; CoMSIA; molecular similarity indices analysis; LOO; Leave-One-Out; TEAC; trolox equivalent antioxida
Study on the antagonists for the orphan G protein-coupled receptor GPR55 by quantitative structure–activity relationship
Keywords: MLR; SMILES; CoMFA; CoMSIA; GPR55 antagonists
3D-QSAR and molecular docking studies of amino-pyrimidine derivatives as PknB inhibitors
Keywords: PknB inhibitors; QSAR; CoMFA; CoMSIA; Molecular docking; LeapFrog;
Design, synthesis and 3D-QSAR studies of new diphenylamine containing 1,2,4-triazoles as potential antitubercular agents
Keywords: 1,2,4-Triazoles; Mycobacterium tuberculosis; MABA assay; 3D-QSAR; CoMFA; CoMSIA
Design, synthesis, molecular docking and 3D-QSAR studies of potent inhibitors of enoyl-acyl carrier protein reductase as potential antimycobacterial agents
Keywords: CoMFA; CoMSIA; Pyrrole hydrazones; Anti-tubercular activity; Enoyl-ACP reductase subunit A
Synthesis and 3D-QSAR study of 1,4-dihydropyridine derivatives as MDR cancer reverters
Keywords: Cancer; Multidrug resistance; 1,4-Dihydropyridines; HL-60 cell lines; CoMFA; CoMSIA;
Improved 3D-QSPR analysis of the predictive octanol-air partition coefficients of hydroxylated and methoxylated polybrominated diphenyl ethers
Keywords: KOA; OH-PBDEs; MeO-PBDEs; CoMFA; CoMSIA;
Study on the activity of non-purine xanthine oxidase inhibitor by 3D-QSAR modeling and molecular docking
Keywords: Xanthine oxidase; Non-purine xanthine oxidase inhibitors; CoMFA; CoMSIA; Molecular docking;
Cholesteryl ester transfer protein inhibitors in coronary heart disease: Validated comparative QSAR modeling of N, N-disubstituted trifluoro-3-amino-2-propanols
Keywords: Coronary heart disease; Cholesteryl ester transfer protein; HQSAR; CoMFA; CoMSIA; Validation;
A combined pharmacophore modeling, 3D-QSAR and molecular docking study of substituted bicyclo-[3.3.0]oct-2-enes as liver receptor homolog-1 (LRH-1) agonists
Keywords: CoMFA; CoMSIA; Liver receptor homolog-1; Molecular docking; Pharmacophore; Virtual screening;
Structural requirements of 3-carboxyl-4(1H)-quinolones as potential antimalarials from 2D and 3D QSAR analysis
Keywords: 4(1H)-quinolones; Antimalarial; MLR; CoMFA; CoMSIA;
Combined 3D-QSAR modeling and molecular docking study on azacycles CCR5 antagonists
Keywords: CCR5; 3D-QSAR; CoMFA; CoMSIA; Topomer CoMFA; Molecular docking
Structural requirements of organophosphorus insecticides (OPI) to inhibit chicken yolk sac membrane kynurenine formamidase related to OPI teratogenesis
Keywords: COMFA; comparative molecular field analysis; COMSIA; comparative molecular similarity indices analysis; 3DQSAR; three-dimensional quantitative structure-activity relationship; ED50; a dose of an OPI injected into the yolk of a fertile chicken egg causin
Docking and CoMSIA studies on steroids and non-steroidal chemicals as androgen receptor ligands
Keywords: Androgen receptor; Docking; CoMSIA; Steroids; Non-steroidal androgens
Development of 3D-QSAR CoMSIA models for 5-(biphenyl-2-yl)-1H-tetrazole derivatives as angiotensin II receptor type 1 (AT1) antagonists
Keywords: CoMSIA; 3D-QSAR; Angiotensin II receptor type 1 (AT1); Antagonist; Pyrimidin-4(3H)-one; Antihypertensive agent
Ligand-based CoMFA and CoMSIA studies on chromone derivatives as radical scavengers
Keywords: Chromone derivatives; Radical scavenging activity; CoMFA; CoMSIA;
3D-QSAR and docking studies of 3-Pyridine heterocyclic derivatives as potent PI3K/mTOR inhibitors
Keywords: PI3K/mTOR dual inhibitor; 3D-QSAR; CoMFA; CoMSIA; Docking
Docking and 3-D QSAR studies on the binding of tetrahydropyrimid-2-one HIV-1 protease inhibitors
Keywords: THP; HIV-1 protease; Surflex; Glide; CoMFA; CoMSIA
Isoflavones inhibit the clonogenicity of human colon cancer cells
Keywords: Isoflavone; Colon cancer; QSAR; CoMFA; CoMSIA
Pharmacophore modeling, virtual screening and 3D-QSAR studies of 5-tetrahydroquinolinylidine aminoguanidine derivatives as sodium hydrogen exchanger inhibitors
Keywords: SHE Inhibitors; 5-Tetrahydroquinolinylidine aminoguanidine; Pharmacophore; 3D-QSAR; CoMFA; CoMSIA; Contour maps; Tripos
An integrated computational workflow for efficient and quantitative modeling of renin inhibitors
Keywords: CoMFA®; CoMSIA; Topomer CoMFA®; Renin inhibitors; 3D-QSAR;
QSAR, molecular docking studies of thiophene and imidazopyridine derivatives as polo-like kinase 1 inhibitors
Keywords: Polo-like kinase 1; Quantitative structure activity relationship; CoMFA; CoMSIA; Molecular docking
Exploring the structure requirement for PKCθ inhibitory activity of pyridinecarbonitrile derivatives: an in silico analysis
Keywords: Protein kinase Cθ; CoMFA; CoMSIA; 3D-QSAR; Molecular docking; Molecular dynamics
Design, synthesis and 3D-QSAR analysis of novel 2-hydrazinyl-4-morpholinothieno[3,2-d]pyrimidine derivatives as potential antitumor agents
Keywords: 2-Hydrazinyl-4-morpholinothieno[3,2-d]pyrimidine; Synthesis; 3D-QSAR; CoMFA; CoMSIA; Cytotoxic activity;
Structure-based 3D-QSAR models and dynamics analysis of novel N-benzyl pyridinone as p38α MAP kinase inhibitors for anticytokine activity
Keywords: p38α MAP kinase; Docking; 3D-QSAR; CoMFA; CoMSIA; Molecular dynamics simulation
Discovery of novel glitazones incorporated with phenylalanine and tyrosine: Synthesis, antidiabetic activity and structure–activity relationships
Keywords: CoMSIA; Dexamethazone; Glitazones; Glucose uptake activity; Insulin resistance; Thiazolidinediones
3D-QSAR and molecular docking studies of 2-pyrimidinecarbonitrile derivatives as inhibitors against falcipain-3
Keywords: 2-Pyrimidinecarbonitrile; Falcipain-3; 3D-QSAR; CoMFA; CoMSIA; Molecular docking
CoMFA and CoMSIA studies on 5-hydroxyindole-3-carboxylate derivatives as 5-lipoxygenase inhibitors: Generation of homology model and docking studies
Keywords: 5-LOX; 3D-QSAR; CoMFA; CoMSIA; Cross validation; Homology modeling; Docking;
Design of semisynthetic analogues and 3D-QSAR study of eunicellin-based diterpenoids as prostate cancer migration and invasion inhibitors
Keywords: Anti-invasive; Anti-migratory; Cladiellisin; CoMFA; CoMSIA; Eunicellin diterpenoids; Marine natural products; Prostate cancer; 3D-QSAR
Understanding DP receptor antagonism using a CoMSIA approach
Keywords: CoMSIA; QSAR; DP; DP1; Prostaglandin; PGD2; GPCR;
Three-dimensional quantitative structure-activity relationship analyses of substrates of the human proton-coupled amino acid transporter 1 (hPAT1)
Keywords: Amino acid transport; hPAT1; 3D QSAR; CoMSIA; Virtual screening;
Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) of some benzimidazole derivatives with trichomonicidal activity
Keywords: Benzimidazole; 3D-QSAR; CoMFA; CoMSIA; Structure–activity relationships; Trichomonas vaginalis
Docking and 3D-QSAR (quantitative structure activity relationship) studies of flavones, the potent inhibitors of p-glycoprotein targeting the nucleotide binding domain
Keywords: P-Glycoprotein; Nucleotide binding Domain; Flavones; Homology modeling; 3D QSAR; CoMFA; CoMSIA
Structure-activity relationships of flavonoids as inhibitors of breast cancer resistance protein (BCRP)
Keywords: Breast cancer resistance protein; Multidrug resistance; Hoechst 33342 assay; Flavonoids; P-glycoprotein; QSAR; CoMFA; CoMSIA;
Multi-conformation 3D QSAR study of benzenesulfonyl-pyrazol-ester compounds and their analogs as cathepsin B inhibitors
Keywords: Multi-conformation QSAR; 4D QSAR; Docking; CoMFA; CoMSIA; Cathepsin B; Inhibitors; Regression; Partial least squares; PubChem
Development of in silico models for pyrazoles and pyrimidine derivatives as cyclin-dependent kinase 2 inhibitors
Keywords: CDK2; Inhibitors; CoMFA; CoMSIA; Molecular docking; Molecular dynamics
Synthesis, biological evaluation and 3D-QSAR studies of 3-keto salicylic acid chalcones and related amides as novel HIV-1 integrase inhibitors
Keywords: HIV; human immunodeficiency virus; ST; strand transfer; FDA; food and drug administration; 3D-QSAR; three dimensional quantitative structure activity relationship; CoMFA; comparitive molecular field analysis; CoMSIA; comparative molecular similarity analy
Studies of tricyclic piperazine/piperidine furnished molecules as novel integrin αvβ3/αIIbβ3 dual antagonists using 3D-QSAR and molecular docking
Keywords: 3D-QSAR; Integrin αvβ3; Integrin αIIbβ3; Antagonist; CoMFA; CoMSIA
3D QSAR studies on 3,4-dihydroquinazolines as T-type calcium channel blocker by comparative molecular similarity indices analysis (CoMSIA)
Keywords: CoMSIA; 3D QSAR; T-Type calcium channel; 3,4-Dihydroquinazoline
3D-QSAR study of benzene sulfonamide analogs as carbonic anhydrase II inhibitors
Keywords: Benzene sulfonamides; Carbonic anhydrase inhibitors; 3D-QSAR; CoMFA; CoMSIA
Comparative Molecular Similarity Indices Analysis of 1-(Naphthylalky1)-1H-imidazole Analogs with Antiepileptic Activity
Keywords: 3D QSAR; antiepileptic agents; CoMSIA; epilepsy; imidazole;
CoMFA and CoMSIA 3D-QSAR studies on quionolone caroxylic acid derivatives inhibitors of HIV-1 integrase
Keywords: 3D-QSAR; AIDS; HIV-1 integrase inhibitor; CoMFA; CoMSIA
3D-QSAR studies of latrunculin-based actin polymerization inhibitors using CoMFA and CoMSIA approaches
Keywords: Latrunculin; Actin; CoMFA; CoMSIA; Contour maps; QSAR
3D-QSAR analysis of human immunodeficiency virus entry-1 inhibitors by CoMFA and CoMSIA
Keywords: CoMFA; CoMFA region focusing; CoMSIA; Hierarchical clustering; HIV-1 entry inhibitors; Distill; SYBYL
3D-QSAR studies of insecticidal anthranilic diamides as ryanodine receptor activators using CoMFA, CoMSIA and DISCOtech
Keywords: CoMFA; CoMSIA; DISCOtech; Ryanodine receptor; Pharmacophore
CoMFA and CoMSIA studies on HIV-1 attachment inhibitors
Keywords: 3D-QSAR; AIDS; HIV-1 attachment inhibitors; CoMFA; CoMSIA;
Binding research on flavones as ligands of β-amyloid aggregates by fluorescence and their 3D-QSAR, docking studies
Keywords: Alzheimer's disease; Aβ(1–40) aggregates; Flavone derivatives; Fluorescence; Kd; CoMSIA; AutoDock
3D-QSAR (CoMFA and CoMSIA) and pharmacophore (GALAHAD) studies on the differential inhibition of aldose reductase by flavonoid compounds
Keywords: Aldose reductase; Flavonoids; QSAR; Pharmacophore; Inhibitory activity; CoMFA; CoMSIA; GALAHAD
3D-QSAR and docking studies on pyrazolo[4,3-h]qinazoline-3-carboxamides as cyclin-dependent kinase 2 (CDK2) inhibitors
Keywords: 3D-QSAR; CoMFA; CoMSIA; Docking; Cyclin-dependent kinase