Questions tagged [drug-design]
For questions related to the use of materials model in drug design. Examples include simulations of docking, ligand binding, and molecular dynamics of biological species.
3
questions
10
votes
1answer
146 views
What novel drugs are developed via CADD?
Virtual screening , protein ligand docking, MD simulation, FEP free energy calculations and the QM/MM approach have all been widely applied in optimization for drug discovery.
Which drugs that have ...
-8
votes
2answers
220 views
How are quantum computers being used in drug design? [closed]
A biomaterials question this time. How are quantum computers being used in drug discovery and design?
18
votes
1answer
196 views
How established is density functional theory as a tool in drug design?
Motivated by the ongoing COVID-19 pandemic, I am wondering how established density functional theory (DFT) is as a tool/technique in drug design.
Drug molecules come in a wide range of sizes from ...
