Frontiers in Bioinformatics | Drug Discovery in Bioinformatics

Original Research

Published on 13 May 2025

Exploiting subtractive genomics to identify novel drug targets and new immunogenic candidates against Bordetella pertussis: an in silico study

in Drug Discovery in Bioinformatics

Mahshid Khazani Asforooshani
Narjes Noori Goodarzi
Behzad Shahbazi
Nayereh Rezaie Rahimi
Kimia Mahdavian
Mahdi Rohani
Farzad Badmasti

Frontiers in Bioinformatics

doi 10.3389/fbinf.2025.1570054

3,057 views
1 citation

Original Research

Published on 06 May 2025

Computational drug discovery of potential 5α-reductase phytochemical inhibitors and hair growth promotion using in silico techniques

in Drug Discovery in Bioinformatics

Behnam Hasannejad-Asl
Farkhondeh Pooresmaeil
Sareh azadi
Ali Najafi
Ali Esmaeili
Saeid Bagheri-Mohammadi
Bahram Kazemi

Frontiers in Bioinformatics

doi 10.3389/fbinf.2025.1570101

9,779 views
3 citations

Original Research

Published on 17 Apr 2025

Biomarker-driven drug repurposing for NAFLD-associated hepatocellular carcinoma using machine learning integrated ensemble feature selection

in Drug Discovery in Bioinformatics

Subhajit Ghosh
Sukhen Das Mandal
Subarna Thakur

Frontiers in Bioinformatics

doi 10.3389/fbinf.2025.1522401

4,675 views
1 citation

Original Research

Published on 15 Apr 2025

Identification of novel drug targets and small molecule discovery for MRSA infections

in Drug Discovery in Bioinformatics

Nandha Kumar Subramani
Subhashree Venugopal

Frontiers in Bioinformatics

doi 10.3389/fbinf.2025.1562596

4,608 views
4 citations

Original Research

Published on 04 Apr 2025

Harnessing computational immunology to design targeted subunit vaccines for infectious bursal disease in poultry

in Drug Discovery in Bioinformatics

Elijah Kolawole Oladipo
Stephen Feranmi Adeyemo
Ayomiposi Isaiah Oshoneye
Hannah Blessing Akintola
Bolatito Islam Elegbede
Tobiloba Uren Ayoomoba
Dorcas Ayomide Atilade
Omolara Omoboye Adegboye
Abuoma Elizabeth Ejikeme
Chris Olamide Balogun

Frontiers in Bioinformatics

doi 10.3389/fbinf.2025.1562997

5,345 views
2 citations

Original Research

Published on 26 Mar 2025

Comprehensive structural and functional analyses of RAD50 nsSNPs: from prediction to impact assessment

in Drug Discovery in Bioinformatics

Samina Malik
Mirza Jawad Ul Hasnain
Gul Zaib
Haleema Saadia
Arif Malik
Ayesha Zahid

Frontiers in Bioinformatics

doi 10.3389/fbinf.2025.1535482

2,117 views
1 citation

Original Research

Published on 26 Mar 2025

Inhibition potential of margolonone and isomargolonone against the dengue virus protease using molecular modeling approaches

in Drug Discovery in Bioinformatics

Gourav Choudhir
Faiza Iram
Israil
Mohammad Shahid
Anas Shamsi
Md Imtaiyaz Hassan
Asimul Islam

Frontiers in Bioinformatics

doi 10.3389/fbinf.2025.1517115

2,162 views

Original Research

Published on 26 Mar 2025

Streptomyces sp. VITGV156 secondary metabolite binds pathogenic protein PBP2a and Beta-lactamase

in Drug Discovery in Bioinformatics

Veilumuthu Pattapulavar
Sathiyabama Ramanujam
Manisha Shah
Muthu Kumar Thirunavukkarasu
Sivakumar Arumugam
Ramanathan Karuppasamy
Antony V. Samrot
K. Deepasree
Subhashree Venugopal
John Godwin Christopher

Frontiers in Bioinformatics

doi 10.3389/fbinf.2025.1544800

4,016 views
3 citations

Brief Research Report

Published on 11 Mar 2025

Cyclic peptide membrane permeability prediction using deep learning model based on molecular attention transformer

in Drug Discovery in Bioinformatics

Dawei Jiang
Zixi Chen
Hongli Du

Frontiers in Bioinformatics

doi 10.3389/fbinf.2025.1566174

5,875 views
1 citation

Original Research

Published on 19 Feb 2025

Phytochemical baicalin potentially inhibits Bcl-2 and VEGF: an in silico approach

in Drug Discovery in Bioinformatics

Vikas Sharma
Arti Gupta
Mohini Singh
Anshul Singh
Anis Ahmad Chaudhary
Zakir Hassain Ahmed
Salah-ud-din Khan
Sarvesh Rustagi
Sanjay Kumar
Sandeep Kumar

Frontiers in Bioinformatics

doi 10.3389/fbinf.2025.1545353

3,344 views
2 citations

Mini Review

Published on 13 Feb 2025

Unlocking the potential of in silico approach in designing antibodies against SARS-CoV-2

in Drug Discovery in Bioinformatics

Tasshitra Subramaniam
Siti Aisyah Mualif
Weng Howe Chan
Khairul Bariyyah Abd Halim

Frontiers in Bioinformatics

doi 10.3389/fbinf.2025.1533983

3,975 views
1 citation

Original Research

Published on 06 Feb 2025

Targeting aldose reductase using natural African compounds as promising agents for managing diabetic complications

in Drug Discovery in Bioinformatics

Miriam E. L. Gakpey
Shadrack A. Aidoo
Toheeb A. Jumah
George Hanson
Siyabonga Msipa
Florence N. Mbaoji
Omonijo Bukola
Palesa C. Tjale
Mamadou Sangare
Hedia Tebourbi

Frontiers in Bioinformatics

doi 10.3389/fbinf.2025.1499255

4,893 views
5 citations

Original Research

Published on 17 Jan 2025

Innovative CDR grafting and computational methods for PD-1 specific nanobody design

in Drug Discovery in Bioinformatics

Jagadeeswara Reddy Devasani
Girijasankar Guntuku
Nalini Panatula
Murali Krishna Kumar Muthyala
Mary Sulakshana Palla
Teruna J. Siahaan

Frontiers in Bioinformatics

doi 10.3389/fbinf.2024.1488331

4,816 views
2 citations

Original Research

Published on 18 Oct 2024

Identification of novel drug targets for Helicobacter pylori: structure-based virtual screening of potential inhibitors against DAH7PS protein involved in the shikimate pathway

in Drug Discovery in Bioinformatics

Narjes Noori Goodarzi
Mahshid Khazani Asforooshani
Behzad Shahbazi
Nayereh Rezaie Rahimi
Farzad Badmasti

Frontiers in Bioinformatics

doi 10.3389/fbinf.2024.1482338

4,590 views
7 citations

Methods

Published on 23 Sep 2024

QSPRmodeler - An open source application for molecular predictive analytics

in Drug Discovery in Bioinformatics

Rafał A. Bachorz
Damian Nowak
Marcin Ratajewski

Frontiers in Bioinformatics

doi 10.3389/fbinf.2024.1441024

2,812 views
1 citation

Original Research

Published on 06 Sep 2024

Molecular docking and molecular dynamic simulation studies to identify potential terpenes against Internalin A protein of Listeria monocytogenes

in Drug Discovery in Bioinformatics

Deepasree K
Subhashree Venugopal

Frontiers in Bioinformatics

doi 10.3389/fbinf.2024.1463750

6,322 views
9 citations

Original Research

Published on 09 Aug 2024

In silico studies of benzothiazole derivatives as potential inhibitors of Anopheles funestus and Anopheles gambiae trehalase

in Drug Discovery in Bioinformatics

Temitope A. Ogunnupebi
Gbolahan O. Oduselu
Oluwadunni F. Elebiju
Olayinka O. Ajani
Ezekiel Adebiyi

Frontiers in Bioinformatics

doi 10.3389/fbinf.2024.1428539

7,834 views
3 citations

Editorial

Published on 09 Aug 2024

Editorial: Machine learning approaches to antimicrobials: discovery and resistance

in Drug Discovery in Bioinformatics

Shira L. Broschat
Shirley W. I. Siu
Cesar de la Fuente-Nunez

Frontiers in Bioinformatics

doi 10.3389/fbinf.2024.1458237

3,452 views
2 citations

Original Research

Published on 08 Apr 2024

Prediction of polyspecificity from antibody sequence data by machine learning

in Drug Discovery in Bioinformatics

Szabolcs Éliás
Clemens Wrzodek
Charlotte M. Deane
Alain C. Tissot
Stefan Klostermann
Francesca Ros

Frontiers in Bioinformatics

doi 10.3389/fbinf.2023.1286883

7,172 views
6 citations

Methods

Published on 08 Mar 2024

A network-based method for associating genes with autism spectrum disorder

in Drug Discovery in Bioinformatics

Neta Zadok
Gil Ast
Roded Sharan

Frontiers in Bioinformatics

doi 10.3389/fbinf.2024.1295600

2,955 views
1 citation

Technology and Code

Published on 10 Jan 2024

BPAGS: a web application for bacteriocin prediction via feature evaluation using alternating decision tree, genetic algorithm, and linear support vector classifier

in Drug Discovery in Bioinformatics

Suraiya Akhter
John H. Miller

Frontiers in Bioinformatics

doi 10.3389/fbinf.2023.1284705

6,162 views
14 citations

Original Research

Published on 09 Nov 2023

An algorithm for drug discovery based on deep learning with an example of developing a drug for the treatment of lung cancer

in Drug Discovery in Bioinformatics

Dmitrii K. Chebanov
Vsevolod A. Misyurin
Irina Zh. Shubina

Frontiers in Bioinformatics

doi 10.3389/fbinf.2023.1225149

4,856 views
6 citations

Editorial

Published on 12 Sep 2023

Editorial: Recent advances in peptide informatics: challenges and opportunities

in Drug Discovery in Bioinformatics

Rahul Kumar
Kumardeep Chaudhary
Sandeep Kumar Dhanda

Frontiers in Bioinformatics

doi 10.3389/fbinf.2023.1271932

2,200 views

Mini Review

Published on 13 Jul 2023

Geometric deep learning as a potential tool for antimicrobial peptide prediction

in Drug Discovery in Bioinformatics

Fabiano C. Fernandes
Marlon H. Cardoso
Abel Gil-Ley
Lívia V. Luchi
Maria G. L. da Silva
Maria L. R. Macedo
Cesar de la Fuente-Nunez
Octavio L. Franco

Frontiers in Bioinformatics

doi 10.3389/fbinf.2023.1216362

11,957 views
30 citations

71 articles

articles

Exploiting subtractive genomics to identify novel drug targets and new immunogenic candidates against Bordetella pertussis: an in silico study

Computational drug discovery of potential 5α-reductase phytochemical inhibitors and hair growth promotion using in silico techniques

Biomarker-driven drug repurposing for NAFLD-associated hepatocellular carcinoma using machine learning integrated ensemble feature selection

Identification of novel drug targets and small molecule discovery for MRSA infections

Harnessing computational immunology to design targeted subunit vaccines for infectious bursal disease in poultry

Comprehensive structural and functional analyses of RAD50 nsSNPs: from prediction to impact assessment

Inhibition potential of margolonone and isomargolonone against the dengue virus protease using molecular modeling approaches

Streptomyces sp. VITGV156 secondary metabolite binds pathogenic protein PBP2a and Beta-lactamase

Cyclic peptide membrane permeability prediction using deep learning model based on molecular attention transformer

Phytochemical baicalin potentially inhibits Bcl-2 and VEGF: an in silico approach

Unlocking the potential of in silico approach in designing antibodies against SARS-CoV-2

Targeting aldose reductase using natural African compounds as promising agents for managing diabetic complications

Innovative CDR grafting and computational methods for PD-1 specific nanobody design

Identification of novel drug targets for Helicobacter pylori: structure-based virtual screening of potential inhibitors against DAH7PS protein involved in the shikimate pathway

QSPRmodeler - An open source application for molecular predictive analytics

Molecular docking and molecular dynamic simulation studies to identify potential terpenes against Internalin A protein of Listeria monocytogenes

In silico studies of benzothiazole derivatives as potential inhibitors of Anopheles funestus and Anopheles gambiae trehalase

Editorial: Machine learning approaches to antimicrobials: discovery and resistance

Prediction of polyspecificity from antibody sequence data by machine learning

A network-based method for associating genes with autism spectrum disorder

BPAGS: a web application for bacteriocin prediction via feature evaluation using alternating decision tree, genetic algorithm, and linear support vector classifier

An algorithm for drug discovery based on deep learning with an example of developing a drug for the treatment of lung cancer

Editorial: Recent advances in peptide informatics: challenges and opportunities

Geometric deep learning as a potential tool for antimicrobial peptide prediction