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Computational-Guided Design of Novel Indole-Based Compounds as Potential Anti-Cancer Agents: Integrating 2d-Qsar, Molecular Docking, and Dynamics Simulation Approaches

https://doi.org/10.2139/ssrn.4862670
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LINCS: A linear constraint solver for molecular simulations
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PaDEL‐descriptor: An open source software to calculate molecular descriptors and fingerprints
inferredcites →https://doi.org/10.1002/jcc.23361openalex-extracted
QSARINS: A new software for the development, analysis, and validation of QSAR MLR models
inferredcites →https://doi.org/10.1002/qsar.200610151openalex-extracted
Principles of QSAR models validation: internal and external
inferredcites →https://doi.org/10.1007/bf00355047openalex-extracted
PRODRG, a program for generating molecular topologies and unique molecular descriptors from coordinates of small molecules
inferredcites →https://doi.org/10.1007/s00249-011-0700-9openalex-extracted
Definition and testing of the GROMOS force-field versions 54A7 and 54B7
inferredcites →https://doi.org/10.1016/0010-4655(95)00042-eopenalex-extracted
GROMACS: A message-passing parallel molecular dynamics implementation
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VMD: Visual molecular dynamics
inferredcites →https://doi.org/10.1016/j.chemolab.2015.04.013openalex-extracted
On a simple approach for determining applicability domain of QSAR models
inferredcites →https://doi.org/10.1016/j.drudis.2016.11.001openalex-extracted
Molecular dynamics-driven drug discovery: leaping forward with confidence
inferredcites →https://doi.org/10.1016/s1093-3263(01)00123-1openalex-extracted
Beware of q2!
inferredcites →https://doi.org/10.1021/acs.jctc.5b00648openalex-extracted
A Stochastic Algorithm for the Isobaric–Isothermal Ensemble with Ewald Summations for All Long Range Forces
inferredcites →https://doi.org/10.1021/ci700157bopenalex-extracted
y-Randomization and Its Variants in QSPR/QSAR
inferredcites →https://doi.org/10.1021/jp003020wopenalex-extracted
Structure and Dynamics of the TIP3P, SPC, and SPC/E Water Models at 298 K
inferredcites →https://doi.org/10.1038/nrd2662openalex-extracted
Targeting apoptosis: selected anticancer strategies
inferredcites →https://doi.org/10.1080/07391102.2023.2190803openalex-extracted
Molecular docking, QSAR, pharmacophore modeling, and dynamics studies of some chromone derivatives for the discovery of anti-breast cancer agents against hormone-dependent breast cancer
inferredcites →https://doi.org/10.1080/07391102.2023.2192805openalex-extracted
2D-QSAR, molecular docking and MD simulation based virtual screening of the herbal molecules against Alzheimer’s disorder: an approach to predict CNS activity
inferredcites →https://doi.org/10.1080/08927028808080941openalex-extracted
A Leap-frog Algorithm for Stochastic Dynamics
inferredcites →https://doi.org/10.1080/14756366.2022.2163393openalex-extracted
Synthesis and biological assessment of indole derivatives containing penta-heterocycles scaffold as novel anticancer agents towards A549 and K562 cells
inferredcites →https://doi.org/10.2174/1389450033346966openalex-extracted
Current Targets for Anticancer Drug Discovery
inferredcites →https://doi.org/10.22270/jddt.v8i5.1894openalex-extracted
COMPUTER AIDED DRUG DESIGN: AN OVERVIEW
inferredcites →https://doi.org/10.3390/molecules18066620openalex-extracted
Biomedical Importance of Indoles
inferredcites →https://doi.org/10.3390/molecules24213839openalex-extracted
Heterocycles in Medicinal Chemistry
inferredcites →https://doi.org/10.4155/fmc-2020-0191openalex-extracted
HeroMDAnalysis: An Automagical Tool for GROMACS-Based Molecular Dynamics Simulation Analysis
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