History and Present Scenario of Computers in Pharmaceutical Research and Development

Computational Pharmaceutics: A Comprehensive Review of Past Achievements, Present Applications, and Future Challenges

“…Subsequently, computational chemistry applications became integral in drug discovery workflows, supporting various stages of drug development such as process chemistry, analytical research, and solid form design (Abramov et al, 2022). The evolution continued with the transition from quantitative structure-activity relationship (QSAR) studies to advanced computer-aided drug design (CADD) techniques like structure-based drug design (SBDD) and ligand-based drug design (LBDD), facilitated by the rise of artificial intelligence and machine learning in predicting drug payload in nanocarriers (Sadiku et al, 2019;Saharan et al, 2022;Chaudhari and Md 2024). These advancements have revolutionized drug discovery from empirical approaches to rational design strategies.…”

Computational Pharmaceutics: A Comprehensive Review of Past Achievements, Present Applications, and Future Challenges

“…Subsequently, computational chemistry applications became integral in drug discovery workflows, supporting various stages of drug development such as process chemistry, analytical research, and solid form design (Abramov et al, 2022). The evolution continued with the transition from quantitative structure-activity relationship (QSAR) studies to advanced computer-aided drug design (CADD) 2 techniques like structure-based drug design (SBDD) and ligand-based drug design (LBDD), facilitated by the rise of artificial intelligence and machine learning in predicting drug payload in nanocarriers (Sadiku et al, 2019;Saharan et al, 2022;Chaudhari and Md 2024). These advancements have revolutionized drug discovery from empirical approaches to rational design strategies.…”