ArticleBiomolecules2024
Virtual Screening of Small Molecules Targeting BCL2 with Machine Learning, Molecular Docking, and MD Simulation.
Article in Biomolecules, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
What it found
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Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
9 citing papers in PubMed.
- Boric Acid Combined with Venetoclax Induces Apoptosis in CLL Cell Lines via Caspase Activation and Oxidative Stress Modulation: In Vitro and In Silico Study.Biological trace element research · 2026Article
- Machine Learning and Virtual Screening Methods to Discover Potential Cyclin-Dependent Kinase 2 (CDK2) Inhibitors.Pharmaceuticals (Basel, Switzerland) · 2026Article
- ZIF-8/polydopamine nanocomposite functionalized with hyaluronic acid and folic acid for pH-responsive resveratrol delivery and apoptosis induction in colorectal cancer.Scientific reports · 2026Article
- Molecular Mechanisms of Mangiferin on Neuroinflammation for Treating Major Depressive Disorder Based on Network Pharmacology and Bioinformatics Analysis.Journal of neuroimmune pharmacology : the official journal of the Society on NeuroImmune Pharmacology · 2026Article
- Discovery of a novel Keap1 inhibitor for neurodegeneration through virtual screening and molecular dynamics simulations.PloS one · 2026Article
- A comparison of honeybee and scorpion venoms as anticancer agents against three different cancer cell lines: lung, colon, and breast cancer.Frontiers in toxicology · 2026Article
- Protein Engineering and Drug Discovery: Importance, Methodologies, Challenges, and Prospects.Biomolecules · 2025Review
- Pharmacophore screening, molecular docking, and MD simulations for identification of VEGFR-2 and c-Met potential dual inhibitors.Frontiers in pharmacology · 2025Article
- Enzyme ChE, cholinergic therapy and molecular docking: Significant considerations and future perspectives.International journal of immunopathology and pharmacologyReview
Corrections and comments
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Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
This study aimed to identify potential BCL-2 small molecule inhibitors using deep neural networks (DNN) and random forest (RF), algorithms as well as molecular docking and molecular dynamics (MD) simulations to screen a library of small molecules. The RF model classified 61% (2355/3867) of molecules as 'Active'. Further analysis through molecular docking with Vina identified CHEMBL3940231, CHEMBL3938023, and CHEMBL3947358 as top-scored small molecules with docking scores of -11, -10.9, and 10.8 kcal/mol, respectively. MD simulations validated these compounds' stability and binding affinity to the BCL2 protein.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.