Year
2023
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Hit2lead optimization
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Molecular dynamics studies for additional analysis of binding mode
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Docking based QSAR models (Docking to Protein Pocket Classification/Regression (dpc) models as implemented in Molsoft package)
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Flexible docking – induced fit
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Homology modeling
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Binding site identification
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Protein structure refinement, loop modeling
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Synthesability assessment of generated structures
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Scaffold hopping and fragment replacement
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Combinatorial chemistry and in silico generation of new structures