Phosphatidylinositol-3-kinase (PI3K)/AKT/mammalian target of rapamycin (mTOR) signaling is one of the most significant intracellular pathways. It can regulate motility, survival metabolism, cell growth and angiogenesis. The development of tumor and resistance to anticancer therapies arise due to the activation of this pathway. The PI3K/AKT/mTOR pathway is dysregulated almost in all human cancers, which pointed on the value of targeting this pathway as a potential therapeutic direction in the treatment of cancer. Inhibition of PI3K causes both decreased cellular proliferation and increased cellular death. Small molecule inhibitors of PI3K include PI3K/mTOR inhibitors, pan-PI3K inhibitors, and isoform-selective PI3K inhibitors. The safety and efficacy of these therapeutic approaches have been investigated in a wide range of preclinical and clinical trials, and it is becoming increasingly clear that PI3K inhibitors are effective in inhibiting tumor progression. 
Currently, more than 100 crystallographic complexes obtained for various small-molecule PI3K inhibitors are available within PDB databank. 3D model of the PI3K active site was reconstructed based on the selected X-Ray data (PDB: 3TL5 and 3QK0). The reference compounds and molecules from the library were then docked into the constructed model starting form 2D structures without any stereo assignment. The obtained results are well correlated with the RSA data used (av. RMSD=0.18). Representative compounds from ChemDiv library have demonstrated similar binding mode compared to reported PI3K inhibitors.
 J. Yang, J. Nie, X. Ma, Y. Wei, Y. Peng, and X. Wei, “Targeting PI3K in cancer: Mechanisms and advances in clinical trials 06 Biological Sciences 0601 Biochemistry and Cell Biology,” Mol. Cancer, vol. 18, no. 1, pp. 1–28, 2019, doi: 10.1186/s12943-019-0954-x.
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