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References from Structure-based drug repurposing for CDK6: Molecular docking and molecular dynamics characterization of FDA-approved non-oncological compounds. Local targets link to admitted publications; unresolved targets remain external evidence.
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10.1126/science.abc1495 · 2022 · External reference
The role of CDK6 in cancer
10.1002/ijc.33054 · 2020 · External reference
A specific anti-cyclin D1 intrabody represses breast cancer cell proliferation by interrupting the cyclin D1–CDK4 interaction
10.1007/s10549-023-06866-7 · 2023 · External reference
Inhibiting CDK4/6 in breast cancer with Palbociclib, ribociclib, and abemaciclib: similarities and differences
10.1007/s40265-020-01461-2 · 2021 · External reference
Cost-Effectiveness of adjuvant abemaciclib and ribociclib in high-risk hormone receptor-positive early breast cancer: an Indian perspective
2024 · External reference
Drug repurposing for cancer therapy
10.1038/s41392-024-01808-1 · 2024 · External reference
Overcoming cancer therapeutic bottleneck by drug repurposing
10.1038/s41392-020-00213-8 · 2020 · External reference
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10.1093/nar/gkae1010 · 2025 · External reference
Accurate structure prediction of biomolecular interactions with AlphaFold 3
10.1038/s41586-024-07487-w · 2024 · External reference
Structural basis for CDK6 activation by a virus-encoded cyclin
2002 · External reference
Spectrum and degree of CDK drug interactions predicts clinical performance
10.1158/1535-7163.mct-16-0300 · 2016 · External reference
AutoDock4 and AutoDockTools4: automated docking with selective receptor flexibility
10.1002/jcc.21256 · 2009 · External reference
ReDO_DB: the repurposing drugs in oncology database
10.3332/ecancer.2018.886 · 2018 · External reference
Zinc 15 – ligand discovery for everyone
10.1021/acs.jcim.5b00559 · 2015 · External reference
AutoDock Vina 1.2.0: new docking methods, expanded force field, and Python bindings
10.1021/acs.jcim.1c00203 · 2021 · External reference
AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
10.1002/jcc.21334 · 2010 · External reference
Speed vs accuracy: effect on ligand pose accuracy of varying box size and exhaustiveness in AutoDock vina
10.1002/minf.202200188 · 2023 · External reference
Validation of molecular docking programs for virtual screening against dihydropteroate synthase
10.1021/ci800293n · 2009 · External reference
Reliability analysis and optimization of the consensus docking approach for the development of virtual screening studies
10.1080/14756366.2016.1193736 · 2016 · External reference
Development of allosteric and selective CDK2 inhibitors for contraception with negative cooperativity to cyclin binding
10.1038/s41467-023-38732-x · 2023 · External reference
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10.1021/ci200227u · 2011 · External reference
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10.1038/srep42717 · 2017 · External reference
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10.1021/jm000942e · 2000 · External reference
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10.1021/ci990307l · 1999 · External reference
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2015 · External reference
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10.1038/nmeth.4067 · 2017 · External reference
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10.1002/jcc.21367 · 2010 · External reference
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10.1021/acs.jctc.1c00645 · 2021 · External reference
Crystal structure of human CDK4 in complex with a D-type cyclin
10.1073/pnas.0809645106 · 2009 · External reference
Pharmacophore modelling, docking and molecular dynamic simulation studies in the discovery of potential human renin inhibitors
10.1016/j.jmgm.2022.108272 · 2022 · External reference
AI-driven virtual screening platform identifies novel NSUN2 inhibitor candidates for targeted cancer therapy: a computational drug discovery approach
10.1038/s41698-026-01296-2 · 2026 · External reference
Principal component analysis: a method for determining the essential dynamics of proteins
10.1007/978-1-62703-658-0_11 · 2014 · External reference
Free-energy landscape, principal component analysis, and structural clustering to identify representative conformations from molecular dynamics simulations: the myoglobin case
10.1016/j.jmgm.2009.01.006 · 2009 · External reference
An evaluation of explicit receptor flexibility in molecular docking using molecular dynamics and torsion angle molecular dynamics
10.1021/ct900262t · 2009 · External reference
Role of molecular dynamics and related methods in drug discovery
10.1021/acs.jmedchem.5b01684 · 2016 · External reference
Advances and challenges in protein-ligand docking
10.3390/ijms11083016 · 2010 · External reference
Molecular docking in organic, inorganic, and hybrid systems: a tutorial review
2023 · External reference
Molecular dynamics in mixed solvents reveals protein–ligand interactions, improves docking, and allows accurate binding free energy predictions
10.1021/acs.jcim.6b00678 · 2017 · External reference
Advances in all atom sampling methods for modeling protein–ligand binding affinities
10.1016/j.sbi.2011.01.010 · 2011 · External reference
On the uses of PCA to characterise molecular dynamics simulations of biological macromolecules: basics and tips for an effective use
10.1002/cphc.202200491 · 2023 · External reference
Protein conformational plasticity and complex ligand-binding kinetics explored by atomistic simulations and Markov models
10.1038/ncomms8653 · 2015 · External reference
Protein conformational dynamics dictate the binding affinity for a ligand
10.1038/ncomms4724 · 2014 · External reference
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10.1016/j.str.2009.02.010 · 2009 · External reference
The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
10.1517/17460441.2015.1032936 · 2015 · External reference
Assessing the performance of MM/PBSA and MM/GBSA methods. 7. Entropy effects on the performance of end-point binding free energy calculation approaches
10.1039/c7cp07623a · 2018 · External reference
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10.3390/ijms17020144 · 2016 · External reference
Danazol has potential to cause PKC translocation, cell cycle dysregulation, and apoptosis in breast cancer cells
10.1111/cbdd.12921 · 2017 · External reference
Azelastine inhibits triple-negative breast cancer cell viability via an ARF1-Dependent mechanism
10.3390/ijms262411849 · 2025 · External reference
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10.1016/j.ddtec.2014.03.008 · 2014 · External reference
Current State and future perspectives in QSAR models to predict Blood- brain barrier penetration in central nervous System drug R&D
10.2174/1389557516666161013110813 · 2017 · External reference
Efficacy and safety of azelastine 0.15% nasal spray and azelastine 0.10% nasal spray in patients with seasonal allergic rhinitis
10.2500/aap.2009.30.3296 · 2009 · External reference
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10.1021/acs.jctc.8b00391 · 2018 · External reference
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10.1021/acs.jcim.3c00599 · 2023 · External reference
Automation of the CHARMM General Force Field (CGenFF) II: assignment of bonded parameters and partial atomic charges
10.1021/ci3003649 · 2012 · External reference
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