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An automatic representation of peptides for effective antimicrobial activity classification.

ABSTRACT: Antimicrobial peptides (AMPs) are a promising alternative to small-molecules-based antibiotics. These peptides are part of most living organisms' innate defense system. In order to computationally identify new AMPs within the peptides these organisms produce, an automatic AMP/non-AMP classifier is required. In order to have an efficient classifier, a set of robust features that can capture what differentiates an AMP from another that is not, has to be selected. However, the number of candidate descriptors is large (in the order of thousands) to allow for an exhaustive search of all possible combinations. Therefore, efficient and effective feature selection techniques are required. In this work, we propose an efficient wrapper technique to solve the feature selection problem for AMPs identification. The method is based on a Genetic Algorithm that uses a variable-length chromosome for representing the selected features and uses an objective function that considers the Mathew Correlation Coefficient and the number of selected features. Computational experiments show that the proposed method can produce competitive results regarding sensitivity, specificity, and MCC. Furthermore, the best classification results are achieved by using only 39 out of 272 molecular descriptors.

SUBMITTER: Beltran JA

PROVIDER: S-EPMC7063200 | biostudies-literature | 2020

REPOSITORIES: biostudies-literature

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An automatic representation of peptides for effective antimicrobial activity classification.

Beltran Jesus A JA Del Rio Gabriel G Brizuela Carlos A CA

Computational and structural biotechnology journal 20200226

Antimicrobial peptides (AMPs) are a promising alternative to small-molecules-based antibiotics. These peptides are part of most living organisms' innate defense system. In order to computationally identify new AMPs within the peptides these organisms produce, an automatic AMP/non-AMP classifier is required. In order to have an efficient classifier, a set of robust features that can capture what differentiates an AMP from another that is not, has to be selected. However, the number of candidate d ...[more]

PMID: 32180904

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Project description:Recent advances in molecular machine learning, especially deep neural networks such as graph neural networks (GNNs), for predicting structure-activity relationships (SAR) have shown tremendous potential in computer-aided drug discovery. However, the applicability of such deep neural networks is limited by the requirement of large amounts of training data. In order to cope with limited training data for a target task, transfer learning for SAR modeling has been recently adopted to leverage information from data of related tasks. In this work, in contrast to the popular parameter-based transfer learning such as pretraining, we develop novel deep transfer learning methods TAc and TAc-fc to leverage source domain data and transfer useful information to the target domain. TAc learns to generate effective molecular features that can generalize well from one domain to another and increase the classification performance in the target domain. Additionally, TAc-fc extends TAc by incorporating novel components to selectively learn feature-wise and compound-wise transferability. We used the bioassay screening data from PubChem and identified 120 pairs of bioassays such that the active compounds in each pair are more similar to each other compared to their inactive compounds. Overall, TAc achieves the best performance with an average ROC-AUC of 0.801; it significantly improves the ROC-AUC of 83% of target tasks with an average task-wise performance improvement of 7.102%, compared to the best baseline dmpna. Our experiments clearly demonstrate that TAc achieves significant improvement over all baselines across a large number of target tasks. Furthermore, although TAc-fc achieves slightly worse ROC-AUC on average compared to TAc (0.798 vs 0.801), TAc-fc still achieves the best performance on more tasks in terms of PR-AUC and F1 compared to other methods. In summary, TAc-fc is also found to be a strong model with competitive or even better performance than TAc on a notable number of target tasks.

Dataset Information

An automatic representation of peptides for effective antimicrobial activity classification.

Publications

An automatic representation of peptides for effective antimicrobial activity classification.

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