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.
4
questions
8
votes
1answer
24 views
How to compute the synthetic accessibility score in Python?
I come from a mainly computer science background, but have become involved in a project related to artificial intelligence-based drug discovery. I made a model that generates novel molecules, for ...
10
votes
1answer
149 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
228 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?
19
votes
1answer
232 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 ...
