Results 171 to 180 of about 1,444,758 (235)

3D-QSAR Modeling on 2-Pyrimidine Carbohydrazides as Utrophin Modulators for the Treatment of Duchenne Muscular Dystrophy by Combining CoMFA, CoMSIA, and Molecular Docking Studies. [PDF]

ACS Omega
Mahmoudzadeh Laki R, Pourbasheer E.
europepmc   +1 more source

Evaluation of antibacterial, cytotoxicity, and apoptosis activity of novel chromene-sulfonamide hybrids synthesized under solvent-free conditions and 3D-QSAR modeling studies. [PDF]

Sci Rep
Ghomashi S, Ghomashi R, Damavandi MS, Fakhar Z, Mousavi SY, Salari-Jazi A, Gharaghani S, Massah AR.   +7 more
europepmc   +1 more source

Virtual screening of acetylcholinesterase inhibitors through pharmacophore-based 3D-QSAR modeling, ADMET, molecular docking, and MD simulation studies. [PDF]

In Silico Pharmacol
Kumar H, Datusalia AK, Khatik GL.
europepmc   +1 more source

Quinoline-based Schiff bases as possible antidiabetic agents: ligand-based pharmacophore modeling, 3D QSAR, docking, and molecular dynamics simulations study. [PDF]

RSC Med Chem
Ranade SD, Alegaon SG, Khatib NA, Gharge S, Kavalapure RS.   +4 more
europepmc   +1 more source

Design of new molecules against cervical cancer using DFT, theoretical spectroscopy, 2D/3D-QSAR, molecular docking, pharmacophore and ADMET investigations. [PDF]

Heliyon
El Rhabori S, El Aissouq A, Daoui O, Elkhattabi S, Chtita S, Khalil F.   +5 more
europepmc   +1 more source

Lead generation of UPPS inhibitors targeting MRSA: Using 3D-QSAR pharmacophore modeling, virtual screening, molecular docking, and molecular dynamic simulations. [PDF]

BMC Chem
Qandeel BM, Mowafy S, Abouzid K, Farag NA.   +3 more
europepmc   +1 more source

Identification of PLK1-PBD Inhibitors from the Library of Marine Natural Products: 3D QSAR Pharmacophore, ADMET, Scaffold Hopping, Molecular Docking, and Molecular Dynamics Study. [PDF]

Mar Drugs
Zhou N, Zheng C, Tan H, Luo L.
europepmc   +1 more source

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Pushing the boundaries of 3D-QSAR

Journal of Computer-Aided Molecular Design, 2007
Based primarily on further studies of a collection of eleven publications reporting fifteen successful 3D-QSAR relations, several phenomena are preliminarily described. The RMS error of 133 ligand binding energy predictions based on these successful 3D-QSARs is 0.75 kcal/mole, which compares favorably to the prediction accuracies of approaches that ...
Richard D. Cramer, Bernd Wendt
openaire   +2 more sources

Template CoMFA: The 3D-QSAR Grail?

Journal of Chemical Information and Modeling, 2014
Template CoMFA, a novel alignment methodology for training or test set structures in 3D-QSAR, is introduced. Its two most significant advantages are its complete automation and its ability to derive a single combined model from multiple structural series affecting a biological target.
Richard D. Cramer, Bernd Wendt
openaire   +3 more sources

3D-QSAR analysis of sialyltransferase inhibitors

Bioorganic & Medicinal Chemistry, 2003
A predictive 3D-QSAR model that correlates the biological activities with the chemical structures of a series of sialyltransferase inhibitors, exemplified by the sugar:nucleotide derivatives, was developed by means of comparative molecular field analysis (CoMFA).
Xiaofang, Wang, Youhong, Niu, Xiaoping, Cao, Liangren, Zhang, Li He, Zhang, Xin Shan, Ye   +5 more
openaire   +2 more sources