Results 161 to 170 of about 1,444,758 (235)

Development of Novel ROCK Inhibitors via 3D-QSAR and Molecular Docking Studies: A Framework for Multi-Target Drug Design. [PDF]

Pharmaceutics
Beljkas M, Petkovic M, Vuletic A, Djuric A, Santibanez JF, Srdic-Rajic T, Nikolic K, Oljacic S.   +7 more
europepmc   +1 more source

Computational approaches: atom-based 3D-QSAR, molecular docking, ADME-Tox, MD simulation and DFT to find novel multi-targeted anti-tubercular agents. [PDF]

BMC Chem
Panigrahi D, Sahu SK.
europepmc   +1 more source

Design, Synthesis, Antifungal Activity, and 3D-QSAR Study of Novel Quinoxaline-2-Oxyacetate Hydrazide. [PDF]

Molecules
Teng P, Li Y, Fang R, Zhu Y, Dai P, Zhang W.   +5 more
europepmc   +1 more source

3D-QSAR, design, molecular docking and dynamics simulation studies of novel 6-hydroxybenzothiazole-2-carboxamides as potentially potent and selective monoamine oxidase B inhibitors. [PDF]

Front Pharmacol
Xie D, Tian Y, Cao L, Guo P, Cai Z, Zhou J.   +5 more
europepmc   +1 more source

3D-QSAR, Scaffold Hopping, Virtual Screening, and Molecular Dynamics Simulations of Pyridin-2-one as mIDH1 Inhibitors. [PDF]

Int J Mol Sci
Wang Y, Jia S, Wang F, Jiang R, Yin X, Wang S, Jin R, Guo H, Tang Y, Wang Y.   +9 more
europepmc   +1 more source

Robust and predictive 3D-QSAR models for predicting the activities of novel oxadiazole derivatives as multifunctional anti-Alzheimer agents. [PDF]

RSC Adv
Sun Y, Zhang Z, Wen M, Wang F, Li X, Yang W, Zhou B.   +6 more
europepmc   +1 more source

2D/3D-QSAR Model Development Based on a Quinoline Pharmacophoric Core for the Inhibition of Plasmodium falciparum: An In Silico Approach with Experimental Validation. [PDF]

Pharmaceuticals (Basel)
Lorca M, Muscia GC, Pérez-Benavente S, Bautista JM, Acosta A, González C, Sabadini G, Mella J, Asís SE, Mellado M.   +9 more
europepmc   +1 more source

ACE inhibitors from <i>Suaeda salsa</i>: 3D-QSAR modeling, metabolomics, molecular docking and molecular dynamics simulations. [PDF]

In Silico Pharmacol
Yue G, Gu H, Zhang K, Song Y, Hao Y.
europepmc   +1 more source

Development and experimental validation of 3D QSAR models for the screening of thyroid peroxidase inhibitors using integrated methods of computational chemistry. [PDF]

Heliyon
Rudresh BB, Tater AK, Barot V, Patel N, Desai A, Mitra S, Deshpande A.   +6 more
europepmc   +1 more source

3D-QSAR and Molecular Dynamics Study of Isoxazole Derivatives to Identify the Structural Requirements for Farnesoid X Receptor (FXR) Agonists. [PDF]

Molecules
Yan D, Yang Y, Shen H, Liu Z, Yao K, Liu Q.   +5 more
europepmc   +1 more source