HDAC3_VS_assistant: cheminformatics-driven discovery of histone deacetylase 3 inhibitors.

Histone deacetylase 3 (HDAC3) inhibitors keep significant therapeutic promise for treating oncological, neurodegenerative, and inflammatory diseases. In this work, we developed robust QSAR regression models for HDAC3 inhibitory activity and acute toxicity (LD, intravenous administration in mice). A total of 1751 compounds were curated for HDAC3 activity, and 15,068 for toxicity.

Structural Fractal Analysis of the Active Site of Acetylcholinesterase in Complexes with Huperzine A, Galantamine, and Donepezil.

The fractal dimension (D) of the active site of hAChE in the unliganded state and as part of complexes with hyperzine A, galantamine, and donepezil is calculated using molecular interatomic-distance histograms. Fractal matrices of structural changes (FMSCs) are formed by pairwise comparison of the values of D and by revealing the significance of their differences. FMSCs are found to be used to quantitatively estimate the changes in the structures of the molecules in various states.