Results 141 to 150 of about 1,444,758 (235)

Development of potential CDK9 inhibitors through pharmacophore-based virtual screening, 3D-QSAR, molecular docking, MD simulation, and in vitro anticancer evaluation. [PDF]

Sci Rep
Reddyrajula R, Etikyala U, Dinesha P, Sampat PV, Hegde SS, Muzaffar-Ur-Rehman M, Gowri CSKV, Dalimba U, Manga V.   +8 more
europepmc   +1 more source

In Silico Development of Novel Quinazoline-Based EGFR Inhibitors via 3D-QSAR, Docking, ADMET, and Molecular Dynamics. [PDF]

Int J Mol Sci
Moussaoui M, Baammi S, Baassi M, Kerraj S, Soufi H, Rachdi Y, Idrissi ME, Salah M, Belghiti ME, Daoud R, Belaaouad S.   +10 more
europepmc   +1 more source

In Silico Discovery of ABZI Nitrogen Heterocycle STING Agonists via 3D-QSAR, Molecular Dynamics, and AI-Based Synthesis Prediction. [PDF]

Pharmaceuticals (Basel)
Ren H, Jin Y, Zhao B, Peng X, Zhao S, Wang M.   +5 more
europepmc   +1 more source

Potent VEGFR-2 inhibitors for resistant breast cancer: a comprehensive 3D-QSAR, ADMET, molecular docking and MMPBSA calculation on triazolopyrazine derivatives. [PDF]

Front Mol Biosci, 2023
Baammi S, El Allali A, Daoud R.
europepmc   +1 more source

3D-QSAR Studies of Galanthamine and Analogs [PDF]

Acta Physico-Chimica Sinica, 1995
Luo Zhao-Wen, Wang Dan-Dan, Lai Lu-Hua, Xu Xiao-Jia, Li Chong-Xi   +4 more
openaire   +1 more source

Active Learning FEP Using 3D-QSAR for Prioritizing Bioisosteres in Medicinal Chemistry. [PDF]

ACS Med Chem Lett
Ramaswamy VK, Habgood M, Mackey MD.
europepmc   +1 more source

Based on 3D-QSAR modeling and molecular dynamics of novel peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 inhibitors design and screening. [PDF]

Medicine (Baltimore)
Xu D, Li J, Li Y, Dou J.
europepmc   +1 more source

Identifying natural products for gastric cancer treatment through pharmacophore creation, 3D QSAR, virtual screening, and molecular dynamics studies. [PDF]

Daru, 2023
Jalali Z, Nejad Ebrahimi S, Rezadoost H.
europepmc   +1 more source

Design of Hybrid Quinoline-Chalcone Compounds Against <i>Leishmania amazonensis</i> Based on Computational Techniques: 2D- and 3D-QSAR with Experimental Validation. [PDF]

Pharmaceuticals (Basel)
Lorca M, Muscia GC, Mella J, Thomaz L, Yokoyama-Yasunaka JK, Moraga D, Rodriguez-Nuñez YA, Asís SE, Cortez M, Mellado M.   +9 more
europepmc   +1 more source

Structure-Guided Design of Novel Diarylpyrimidine-Based NNRTIs Through a Comprehensive In Silico Approach: 3D-QSAR, ADMET Evaluation, Molecular Docking, and Molecular Dynamics. [PDF]

Pharmaceuticals (Basel)
Baassi M, Moussaoui M, Rajkhowa S, Soufi H, Daoud R, Belaaouad S.   +5 more
europepmc   +1 more source