Results 171 to 180 of about 1,051,632 (234)

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

Statistical validation and applicability domain of QSAR models [PDF]

, 2005
GRAMATICA, PAOLA
core  

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

Identification of coumarin derivatives targeting acetylcholinesterase for Alzheimer's disease by field-based 3D-QSAR, pharmacophore model-based virtual screening, molecular docking, MM/GBSA, ADME and MD Simulation study. [PDF]

Curr Res Struct Biol
Saha B, Das A, Jangid K, Kumar A, Kumar V, Jaitak V.   +5 more
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   +2 more sources

3D-QSAR in Drug Design - A Review

Current Topics in Medicinal Chemistry, 2010
Quantitative structure-activity relationships (QSAR) have been applied for decades in the development of relationships between physicochemical properties of chemical substances and their biological activities to obtain a reliable statistical model for prediction of the activities of new chemical entities.
Jitender, Verma, Vijay M, Khedkar, Evans C, Coutinho   +2 more
openaire   +2 more sources