Frontiers in Bioinformatics | Drug Discovery in Bioinformatics

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

512 views

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

461 views

Brief Research Report

Accepted on 08 Apr 2025

Quality over quantity: how to get the best results when using docking for repurposing

in Drug Discovery in Bioinformatics

Lenin Dominguez-Ramirez
Maricruz Anaya-Ruiz
Paulina Cortes-Hernandez

Frontiers in Bioinformatics

doi 10.3389/fbinf.2025.1536504

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

564 views

Original Research

Accepted on 26 Mar 2025

Computational drug discovery of potential 5α-reductase phytochemical inhibitors and hair growth promotions 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

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

423 views

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

456 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

747 views

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

770 views

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

951 views

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

1,057 views

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

1,111 views

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

1,128 views

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

2,026 views

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

886 views

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

2,451 views