The concept of de novo drug design (DNDD) pertains to creating new chemical entities that adhere to a predetermined set of limitations through computational growth algorithms ( ). The term "de novo" denotes the process of creating new molecular entities without the need for a starting template, as it involves starting from scratch ( ). The de novo drug-design process calls for several cutting-edge technologies, each of which uniquely helps to produce new medicinal molecules. Structure-based drug design uses the complex 3D structure of the target protein to produce molecules that exactly suit its active site, hence improving binding interactions for best efficacy. Second, ligand-based drug design uses information from known ligands interacting with the target to generate new molecules with similar or improved potency. This approach often uses computer models to predict how changes to the ligand can increase binding affinity and specificity. To guarantee the best interaction with the binding site of the target protein, atom-based drug design gives spatial configuration and atom composition top priority. This degree of precision helps to maximise the molecular interactions, therefore producing the best possible therapeutic effect. Fragment-based drug design involves the identification of small chemical fragments attaching to different parts of the target protein. These then are chemically linked or amplified to create a strong and targeted pharmacological molecule. Combining these four techniques allows de novo drug design to effectively generate novel compounds with a high probability of therapeutic efficacy ( ).