Computational Drug Design and Molecular Dynamic Studies-A Review

Structure-Based Virtual Screening: From Classical to Artificial Intelligence

“…In addition, there are VS techniques using machine learning methods that predict compounds with specific pharmacodynamic, pharmacokinetic or toxicological properties based on their structural and physicochemical properties that are derived from the ligand structure (Ma et al, 2009). Hence, VS tools play a prominent role among the strategies used for the identification of new bioactive substances, since they increase the speed of the drug discovery process as long as they automatically evaluate large compound libraries through computational simulations (Maithri and Narendra, 2016).…”

Computational chemical biology and drug design: Facilitating protein structure, function, and modulation studies

“…In addition, some of these techniques have been used for studying large-scale structural variations in several genomes, 2 understanding complex interrelations among the interactions of noncoding RNA with genomes, 3 and modeling protein molecules and mapping their important features to understand complex biological phenomena, as well as various other aspects of cell and molecular biology. 4 Notably, to date, it is still challenging to fully explore the dynamic structures of macromolecules by experiment methods. Computational approaches such as all-atom molecular dynamics (MD) simulation provide alternative routes toward this goal.…”