Model QSAR Classification Using Conv1D-LSTM of Dipeptidyl Peptidase-4 Inhibitors

Adawiyah Ulfa, Alhadi Bustamam, Arry Yanuar, Rizka Amalia, Prasnurzaki Anki

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

Abstract

In recent years, various focusing on Dipeptidyl Peptidase-4 inhibitors drugs discovery to achieve better treatments for type II Diabetes Mellitus. As such, new medical research on new DPP-4 inhibitors with minimal effects is still crucial. One of the drug designs based on in silico is a virtual screening-based ligand (LBVS). The LBVS method used in this research is Quantitative structure-activity relation (QSAR). The QSAR model is a fast and cost-effective alternative for experimental measurement in drug discovery. Deep learning has also been successful and is now widely used in drug discovery. In this study, we propose a combination of two deep learning approaches, namely the Conv1D-LSTM model as a renewable method for predicting the classification of Dipeptidyl Peptidase-4 inhibitors. This model includes the Conv1D model as a data encoding stage and LSTM as a model for the classification of compounds in Dipeptidyl Peptidase-4 inhibitors. We use 2604 molecular structures of DPP-4 inhibitors with 1443 active compounds and 1161 inactive compounds. The result in our proposed model has great accuracy for the classification of compounds in the Dipeptidyl Peptidase-4 inhibitors with an accuracy of 86.18%. Furthermore, the values for sensitivity, specificity, and MCC were obtained are 91.05%, 79.45%, and 71.50% respectively.

Original languageEnglish
Title of host publicationAIMS 2021 - International Conference on Artificial Intelligence and Mechatronics Systems
PublisherInstitute of Electrical and Electronics Engineers Inc.
ISBN (Electronic)9781665424820
DOIs
Publication statusPublished - 28 Apr 2021
Event2021 International Conference on Artificial Intelligence and Mechatronics Systems, AIMS 2021 - Virtual, Bandung, Indonesia
Duration: 28 Apr 202130 Apr 2021

Publication series

NameAIMS 2021 - International Conference on Artificial Intelligence and Mechatronics Systems

Conference

Conference2021 International Conference on Artificial Intelligence and Mechatronics Systems, AIMS 2021
Country/TerritoryIndonesia
CityVirtual, Bandung
Period28/04/2130/04/21

Keywords

  • Conv1D-LSTM model
  • Dipeptidyl Peptidase-4 Inhibitors
  • Drug Discovery
  • QSAR Classification

Fingerprint

Dive into the research topics of 'Model QSAR Classification Using Conv1D-LSTM of Dipeptidyl Peptidase-4 Inhibitors'. Together they form a unique fingerprint.

Cite this