Jul 2026· Network Modeling Analysis in Health Informatics and Bioinformatics· Vol 15· 0 citations· 50 references
Computer Science
TL;DR
Results presented show that C48 is an attractive scaffold for the future development of selective BCR-ABL type-II inhibitors targeting the inactive DFG-out conformation, and is confirmed by DFT calculations, indicating suitability for stable intermolecular interactions.
This work demonstrates that integrating docking-derived pharmacophores with conformational ensemble-based machine learning provides an effective approach for discovering novel inhibitors against underexplored kinase targets.
G. Shakhatreh, M. Taha, S. Daoud· RSC Advances· 0 citations
The overall results of the MD showed the overall stability of the NEK2–ligand complexes, and thus these three compounds are promising NEK2 inhibitor candidates and could be further validated in vitro and in vivo for clinical application.
H. Rehman, Ayesha Latif, Hafiz Muhammad Hammad et al.· bioRxiv· 0 citations
The pharmacophore-based screening and docking analysis identified eleven promising EGFR-binding compounds, of which eight demonstrated optimal ADMET characteristics and stable interactions within the active site during molecular dynamics simulations, suggesting their potential efficacy as EGFR inhibitors.
M. Moulay, M. Mahmoud, Reem M. Farsi et al.· Journal of King Saud Univers...· 0 citations
This study establishes a robust design paradigm for the rapid development of highly potent kinase inhibitors through structure-based computational strategies and indicates that 3D-QSAR modeling contributed as a complementary triage tool rather than a standalone driver of lead discovery.
Ahyoung Jang, Kewon Kim, Hyeonsoo Han et al.· ACS Omega· 0 citations
Overall, MD1-MD5 demonstrated excellent binding, structural stability, and pharmacokinetic properties, making them strong candidates for future CDK2-targeted anticancer research.
Dharmesh A. Patel, Apurva Prajapati, Siddharth S. Patel et al.· Biotechnology and applied bi...· 0 citations
Methyltransferase-like protein 3 (METTL3) is a promising therapeutic target for Acute Myeloid Leukemia (AML). To discover novel METTL3 inhibitors, we designed a series of compounds by hybridizing the natural product Genistein and the non-nucleoside METTL3 inhibitor STM2457. Among the 31 de novo-generated compounds subj...
Yun Zhang, Meng-Yan Chen, Yanwen He et al.· RSC Advances· 0 citations
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