Journal of Molecular Structure

This data contains the crystallographic data of the four cocrystals obtained through single crystal X-ray diffraction.

These are raw data for the manuscript "NEW EVIDENCE ON NON-COVALENT INTERACTIONS IN CRYSTALLINE HALO-SUBSTITUTED BORON DIFLUORIDE ACETYLACETONATES FROM VIBRATIONAL SPECTRA, MODEL CALCULATIONS AND VISUALIZATION PROGRAM TOOLS" with vibrational band assignment for the a-substituted difluoride boron acrtylacetonates based on the dimer and tetramer model DFT calculations. Marker band wavenumbers in the tables printed in specific color for each of related normal vibrations.

Three CIF files of three coordination polymer.

cif

Gaussian files of the optimized structures with the frequency calculations for HYTFURFURAL and HYTTHIOPHENE chalcones.

Gaussian files of the optimized structures with the frequency calculations

the spectra

SCXRD results

A machine learning approach to discriminate MR1 binders: the importance of the phenol and carbonyl fragments An excel file includes descriptor table, the 2D images of the entire dataset, name of the descriptors, descriptor importance suggested by the models, details of the LR model, and model performance metrics are provided as Supplementary Material.

In the present manuscript, pharmacophore modeling, 3D-QSAR and docking studies have been performed on pyrazolo-pyrimidine derivatives to identify the essential features required for the development of potential inhibitors.