The distribution ratio is more with stable conformation and lower energy. On the contrary, the molecule is difficult to appear with unstable conformation.
What is the importance of studying these conformations? For example, proteins could have normal function with some conformations, and have no function with unfold conformations. So, the conformation is the key factor for protein functions. Researching protein conformation is necessary for understanding protein functions.For instance, if a small molecule has conformation like this one (
), it have inhibitory effect for certain protein. The molecule A(
) and B (
) both contain this conformation, so they have potential to become precursor of new drugs.
If the conformation of molecule A is more stable and the molecule B is unstable, the inhibitory effect of molecule A is stronger than B. Studying efficient conformation is useful for new drugs development. There is no economic benefit that spending a lot of money and time to develop molecule B.
| Protein structure prediction |
| Establish protein/small molecule model |
| Docking effect calculation of protein/small molecule |
| Drug databases searching and comparision |
| Drug structure analysis |
| Anticancer Drugs Design |
| Drug Design of Tadalafil Derivatives |
| Enterovirus 71 VP1 Protein Model |
| Enterovius 71 3C Protease Protein Model |

Symbol |
Significance |
Molecule |
|
Any possible conformation |
|
Biodelight Biotech Inc. E-mail: jeff@biodelight.com.tw |
![]() |