TY  - JOUR
A1  - Emonts, Jessica
A1  - Buyel, Johannes Felix
T1  - An overview of descriptors to capture protein properties – Tools and perspectives in the context of QSAR modeling
T2  - Computational and Structural Biotechnology Journal
N2  - Proteins are important ingredients in food and feed, they are the active components of many pharmaceutical products, and they are necessary, in the form of enzymes, for the success of many technical processes. However, production can be challenging, especially when using heterologous host cells such as bacteria to express and assemble recombinant mammalian proteins. The manufacturability of proteins can be hindered by low solubility, a tendency to aggregate, or inefficient purification. Tools such as in silico protein engineering and models that predict separation criteria can overcome these issues but usually require the complex shape and surface properties of proteins to be represented by a small number of quantitative numeric values known as descriptors, as similarly used to capture the features of small molecules. Here, we review the current status of protein descriptors, especially for application in quantitative structure activity relationship (QSAR) models. First, we describe the complexity of proteins and the properties that descriptors must accommodate. Then we introduce descriptors of shape and surface properties that quantify the global and local features of proteins. Finally, we highlight the current limitations of protein descriptors and propose strategies for the derivation of novel protein descriptors that are more informative.
KW  - Prediction of  molecular features
KW  - Protein structure complexity
KW  - Quantitative structure  activity relationship
KW  - Scalar parameters
KW  - Shape and  surface properties
Y1  - 2024
UR  - https://opus.bibliothek.fh-aachen.de/opus4/frontdoor/index/index/docId/11699
SN  - 2001-0370 (online-ressource)
IS  - 21
SP  - 3234
EP  - 3247
PB  - Research Network of Computational and Structural Biotechnology
CY  - Gotenburg
ER  -