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Figure S1. Sequence alignment between α subunits of template (αV) and target (α4) sequences.

Figure S2. Sequence alignment between the β subunits of template (β3) and target (β1) sequences.

Figure S3. PROSA plot displaying the Z-scores for the α and β subunits of very late antigen-4 model in black and red color spots, respectively.

Table S1. Calculated absorption, distribution, metabolism, excretion and toxicity properties of 206 identified compounds after Lipinski prediction.

Table S2. WHATIF results for the constructed model and template used in homology modeling.

Table S3. Comparison of experimental activity and genetic optimization for ligand docking score values of training set compounds.

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