Frontiers in Bioinformatics | Drug Discovery in Bioinformatics

Original Research

Accepted on 02 Jul 2025

NfκBin: A Machine Learning based Method for Screening TNF-α induced NF-κB Inhibitors

in Drug Discovery in Bioinformatics

Shipra Jain
Ritu Tomer
Sumeet Patiyal
Gajendra Pal Singh Raghava

Frontiers in Bioinformatics

doi 10.3389/fbinf.2025.1573744

137 views

Original Research

Accepted on 29 Jun 2025

Computational investigation of potential natural compounds as inhibitor of Monkeypox virus cysteine proteinase

in Drug Discovery in Bioinformatics

Riya Nalwa
Anis Ahmad Chaudhary
Mandeep Chouhan
Prashant Kumar Tiwari
Saurabh Gupta
Hassan Ahmed RUDAYNI
Vivek Dhar Dwivedi
Sanjay Kumar

Frontiers in Bioinformatics

doi 10.3389/fbinf.2025.1637207

211 views

Original Research

Published on 09 Jun 2025

TICTAC: target illumination clinical trial analytics with cheminformatics

in Drug Discovery in Bioinformatics

Jeremiah I. Abok
Jeremy S. Edwards
Jeremy J. Yang

Frontiers in Bioinformatics

doi 10.3389/fbinf.2025.1579865

833 views

Original Research

Published on 29 May 2025

In silico analysis of Triphala-derived polyphenols as inhibitors of TIR–TIR homodimerization in the inflammatory pathway

in Drug Discovery in Bioinformatics

Durgadevi Rajendran
Nalini Easwaran

Frontiers in Bioinformatics

doi 10.3389/fbinf.2025.1565700

1,226 views

Brief Research Report

Published on 26 May 2025

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

in Drug Discovery in Bioinformatics

Lenin Domínguez-Ramírez
Maricruz Anaya-Ruiz
Paulina Cortés-Hernández

Frontiers in Bioinformatics

doi 10.3389/fbinf.2025.1536504

1,298 views

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

1,302 views

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

2,119 views

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

2,297 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

1,780 views

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

2,105 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

1,154 views

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

1,022 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

1,576 views
1 citation

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

2,265 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

1,876 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

1,969 views