Related Experiment Video
Updated: Aug 17, 2026

Investigating Protein Sequence-structure-dynamics Relationships with Bio3D-web
Published on: July 16, 2017
[New 3D amino acid structure descriptors and its application to the polypeptide QSAR]
Jun-jie Ding1, Xiao-qin Ding, Li-feng Zhao
1Beijing Institute of Pharmaceutical Chemistry, Beijing 102205, China. dingxq@cetin.net.cn
Aim:
To establish a new amino acid structure descriptor that can be applied to polypeptide QSAR studies.
Methods:
The new amino acid structure descriptor c-scales were derived from a principal components analysis of 167 amino acid structure descriptor indexes by theoretic calculation. The c1,c2,c3-scales were related to 3D structural features of amino acid such as steric, electronic and conformation properties etc. G/PLS regression method was used to find out the relationship between the c-scales and the biological activity and developed QSAR models of the polypeptides.
Results:
Using the established method, we developed accordingly QSAR models of Bitter tasting dipeptide, ACE inhibitors and bradykinin-potentiating pentapeptides and their r2 and XV-r2 were more than 0.70.
Conclusion:
The c-scales can quantitatively describe the 3D structural features of any coded and non-coded amino acid and can be used to establish a QSAR model of good predictability.
More Related Videos
Related Concept Videos
Protein and Protein Structure
A protein's shape is critical to its function. For example, an enzyme can...
Protein Organization
Protein Organization
The primary structure of a protein is its amino acid sequence.
Protein Folding
Protein Structure Is Critical to Its Biological Function
Proteins perform a wide range of biological functions such as catalyzing chemical reactions, providing...
Protein Folding

