The COVID-19 pandemic, caused by the SARS-CoV-2 virus, has underscored the urgent need for effective antiviral therapeutics. One of the most promising drug targets is the 3C-like protease (3CLpro), also known as the main protease (Mpro), which plays a critical role in viral replication and transcription. Computational drug discovery approaches, such as molecular docking, molecular dynamics (MD) simulations, and free energy calculations, have become indispensable tools

The Target Specific module within the SyMoG/AI application represents a groundbreaking approach to synthetic molecule generation tailored to specific biological targets, focusing on drug discovery for cancer-related pathways. Leveraging machine learning models trained on active and inactive molecular representations (SMILES), the module facilitates identifying and creating molecules with desired properties.

Metallo-β-lactamases (MBLs) are a critical group of enzymes that enable bacteria to resist β-lactam antibiotics, including carbapenems, which are often considered the last line of defense for treating severe bacterial infections. Carbapenems, a powerful subclass of β-lactam antibiotics, are commonly used to treat serious infections caused by multidrug-resistant (MDR) bacteria due to their broad-spectrum activity against both Gram-positive and Gram-negative pathogens.

Commencing on the fascinating world of in silico studies, our journey begins with the exploration and identification of protein targets. Exploiting the power of databases like RCSB Protein Data Bank and Uniprot, we dive into the domain of protein structures.

The epidermal growth factor receptor (EGFR) is a key member in a group of receptors responsible for growth, carrying a built-in tyrosine kinase function.

Non-alcoholic fatty liver disease, a chronic liver condition not caused by alcohol or other obvious liver-damaging factors, is characterized by excessive fat deposition in hepatocytes.

Hyperbilirubinemia is a form of illness characterized by an increase in blood bilirubin levels as a result of a failure to efficiently metabolize or eliminate bilirubin, a byproduct of erythrocyte breakdown. It can be traced back to irregularities in normal bilirubin metabolism. An increase in the bilirubin levels might possibly be a sign of some serious underlying issue.

Chagas Disease can be described as a condition in which the parasite named Trypanosoma cruzi is involved and it is the main causative agent of this disease. These parasites can enter the body through the mucous membranes and also through the breaks that are present in the skin they can cause the acute symptoms which are very mild in nature such as fever, skin lesions, conjunctivitis, inflammation of the tissues etc.