Mathematical and Machine Learning Approaches for Classification of Protein Secondary Structure Elements from <i>Cα</i> Coordinates

oleh: Ali Sekmen, Kamal Al Nasr, Bahadir Bilgin, Ahmet Bugra Koku, Christopher Jones

Format: Article
Diterbitkan: MDPI AG 2023-05-01

Deskripsi

Determining Secondary Structure Elements (SSEs) for any protein is crucial as an intermediate step for experimental tertiary structure determination. SSEs are identified using popular tools such as DSSP and STRIDE. These tools use atomic information to locate hydrogen bonds to identify SSEs. When some spatial atomic details are missing, locating SSEs becomes a hinder. To address the problem, when some atomic information is missing, three approaches for classifying SSE types using <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>C</mi><mi>α</mi></mrow></semantics></math></inline-formula> atoms in protein chains were developed: (1) a mathematical approach, (2) a deep learning approach, and (3) an ensemble of five machine learning models. The proposed methods were compared against each other and with a state-of-the-art approach, PCASSO.