ACCELERATING DRUG DISCOVERY: THE ROLE OF NEW MOLECULES AND SOFTWARE TOOLS

New drug molecules are needed for several reasons, including targeting mutated proteins in diseases, reducing side effects, and treating currently untreatable diseases like Alzheimer's. Desirable properties for new drug molecules include high selectivity, affinity, low toxicity, good pharmacokinetic properties, manufacturability, and intellectual property protection. Key guidelines from the ICH and FDA govern the development, manufacturing, and safety of new drug molecules. Plant-based medicines offer promising therapeutic compounds, such as artemisinin for malaria and taxol for cancer. Synthesis sources have produced drugs like ruxolitinib, ibrutinib, nivolumab, pembrolizumab, and ocrelizumab for various diseases. Software tools like molecular modeling, computational chemistry, cheminformatics, virtual screening, and machine learning aid in drug discovery and development by improving efficiency, accuracy, collaboration, creativity, and cost effectiveness. Advantages of using software tools in drug discovery include increased efficiency, improved accuracy, facilitated collaboration, enhanced creativity, reduced costs, and increased safety. However, there are some potential disadvantages, such as limitations in accuracy, dependence on data quality, high software costs, complexity, lack of transparency, and ethical concerns. Overall, new drug molecules are essential for addressing various diseases, and software tools play a crucial role in accelerating the drug discovery process by providing predictive capabilities and aiding in decision-making. {Article No. 182} doi:10.21276/bpr.2024.14.1.2