September 23, 2025ChemistrySelect

In Search of PI3K Inhibitors as Anticancer Agents: Molecular Modelling Through Virtual Screening, ADMET, and Molecular Dynamics Simulations

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CHEMBL2163908 shows potential as a lead candidate due to its highest docking score and favorable drug-like properties.
A total of 200 ligands exhibited favorable pharmacokinetic properties after screening over 2.4 million compounds.
The approach included virtual screening, ADMET analysis, and molecular dynamics simulations to find effective compounds.
These findings support further investigation into CHEMBL2163908 as a candidate for PI3K-targeted cancer therapy.

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Computational analysis identifies CHEMBL2163908 as a promising PI3K inhibitor, suggesting potential in anticancer therapy.

Shaw et al. (2025) studied this question.

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