Concepedia

Pyrazole-benzimidazole derivatives targeting MCF-7 breast cancer cells as potential anti-proliferative agents. 3D QSAR and In-silico investigations via molecular docking and molecular dynamics simulations

Etibaria Belghalia, Farid Elbamtari, Motasim Jawi, Abdelkrim Guendouzi, Abdelouahid Sbai, M’barek Choukrad, Tahar Lakhlifi, Mohammed Bouachrıne

Computers in Biology and Medicine · 2025 · 14 citations · 30 references

DOI

Concepts

References

30

The Collinearity Problem in Linear Regression. The Partial Least Squares (PLS) Approach to Generalized Inverses

Svante Wold, Axel Ruhe, Herman Wold et al. · SIAM Journal on Scientific and Statistical Computing · 1984 · 2.5K citations

, , +12

Automation of the CHARMM General Force Field (CGenFF) I: Bond Perception and Atom Typing

Kenno Vanommeslaeghe, Alexander D. MacKerell · Journal of Chemical Information and Modeling · 2012 · 2.2K citations

, , +16

y-Randomization and Its Variants in QSPR/QSAR

Christoph Rücker, Gerta Rücker, Markus Meringer · Journal of Chemical Information and Modeling · 2007 · 937 citations

, , +14

Heterogeneous parallelization and acceleration of molecular dynamics simulations in GROMACS

The Journal of Chemical Physics · 2020 · 887 citations · Full text

, , +17

Current Status of Methods for Defining the Applicability Domain of (Quantitative) Structure-Activity Relationships

Tatiana I. Netzeva, Andrew Worth, Tom Aldenberg et al. · Alternatives to Laboratory Animals · 2005 · 814 citations

, , +9