Browsing by Author "Söylemez, Ümmü Gülsüm"

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Antimicrobial peptide activity prediction using machine learning methods
(Abdullah Gül Üniversitesi, Fen Bilimleri Enstitüsü, 2023) Söylemez, Ümmü Gülsüm; AGÜ, Fen Bilimleri Enstitüsü, Elektrik ve Bilgisayar Mühendisliği Ana Bilim Dalı
Antimicrobial peptides (AMPs) are considered as promising alternatives to conventional antibiotics in order to overcome the growing problems of antibiotic resistance. Computational prediction approaches receive an increasing interest to identify and design the best candidate AMPs prior to the in vitro tests. In this thesis, using the multiple properties of the peptides we aimed to develop machine learning approaches that can predict the antimicrobial activities of the peptides. We have created two datasets for the peptides showing antimicrobial activity against Gram-negative and against Gram-positive bacteria separately. In our first study, ten different physico-chemical properties of the peptides were calculated, and used as features of the peptides. Following the data exploration and data preprocessing steps, a variety of classification models were build with 100-fold Monte Carlo Cross-Validation; and the performance of these models were evaluated. In the second study, we proposed a novel method called AMP-GSM. The method was tested for three datasets, and the prediction performance of AMP-GSM was comparatively evaluated with several feature selection methods and several classifiers. In the last study, using motif matching score with the models of activity against Gram-positive and Gram-negative bacteria, we created novel peptides and predicted the target selectivity of these peptides. The studies presented in this thesis advance the field of computational research by making it easier to predict the possible antimicrobial effects of peptides and to design AMPs in wet laboratory environments.
Prediction of Linear Cationic Antimicrobial Peptides Active against Gram-Negative and Gram-Positive Bacteria Based on Machine Learning Models
(MDPI, 2022) Bakır Güngör, Burcu; Söylemez, Ümmü Gülsüm; Yousef, Malik; Kesmen, Zulal; Büyükkiraz, Mine Erdem; ABC-1093-2021; 0000-0001-8780-6303; 0000-0002-4505-6871; 0000-0002-6602-772X; 0000-0002-2272-6270; AGÜ, Mühendislik Fakültesi, Bilgisayar Mühendisliği Bölümü; Bakır Güngör, Burcu
Antimicrobial peptides (AMPs) are considered as promising alternatives to conventional antibiotics in order to overcome the growing problems of antibiotic resistance. Computational prediction approaches receive an increasing interest to identify and design the best candidate AMPs prior to the in vitro tests. In this study, we focused on the linear cationic peptides with non-hemolytic activity, which are downloaded from the Database of Antimicrobial Activity and Structure of Peptides (DBAASP). Referring to the MIC (Minimum inhibition concentration) values, we have assigned a positive label to a peptide if it shows antimicrobial activity; otherwise, the peptide is labeled as negative. Here, we focused on the peptides showing antimicrobial activity against Gram-negative and against Gram-positive bacteria separately, and we created two datasets accordingly. Ten different physico-chemical properties of the peptides are calculated and used as features in our study. Following data exploration and data preprocessing steps, a variety of classification algorithms are used with 100-fold Monte Carlo Cross-Validation to build models and to predict the antimicrobial activity of the peptides. Among the generated models, Random Forest has resulted in the best performance metrics for both Gram-negative dataset (Accuracy: 0.98, Recall: 0.99, Specificity: 0.97, Precision: 0.97, AUC: 0.99, F1: 0.98) and Gram-positive dataset (Accuracy: 0.95, Recall: 0.95, Specificity: 0.95, Precision: 0.90, AUC: 0.97, F1: 0.92) after outlier elimination is applied. This prediction approach might be useful to evaluate the antibacterial potential of a candidate peptide sequence before moving to the experimental studies.