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Application of Hartree Fock Method for Modeling of Bioactive Molecules Using SAR and QSPR

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Figure

Figure 1. (a) The artemisinin structure and the region essential for expression of the bi-ological activity (pharmacophore) was visualized using ChemSketch 12.00 program [23]
Figure 2. Aspirin (structure) and region essential for the expression of bi-ological (pharmacophore) was visualized using ChemSketch 12.00 pro-gram [23] and HyperChem Release 6.02 [73]
Figure 3. Molecular Electrostatic Potential Map of aspirin in different basis sets (A – HF/3-21 G*, B – HF/3- 21G**, C – HF/6-31G, D – HF 6-31G*, E – HF 6-31G**, F – HF 6-311G)
Table 1. Molecular properties obtained at different basis sets of aspirin and Pearson correlation matrix

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