The estimated activity, drug-likeness, molecular docking, growing scaffold, and molecular dynamics simulation processes were applied in combination to reduce the number of virtual hits.<h4>Results</h4>The potential candidates against PHGDH were screened based on estimated activity, docking scores, predictive absorption, distribution, metabolism, excretion, and toxicity (ADME/T) properties, and molecular dynamics simulation.<h4>Conclusion</h4>Finally, an all-in-one combination was employed successfully to design and develop three potential anti-cancer candidates. The gene discussed is PHGDH; the disease is cancer.