Frontiers in Drug Discovery

Original Research

Published on 16 Jan 2026

Enhancing structure-based virtual screening of MDM2–p53 inhibitors: a benchmark of machine learning vs. traditional docking scoring functions

in In silico Methods and Artificial Intelligence for Drug Discovery

Marcia Yineth Castillo Tarazona
Gian Pietro Miscione

Frontiers in Drug Discovery

doi 10.3389/fddsv.2025.1731262

535 views

Brief Research Report

Accepted on 13 Jan 2026

Structure-Based Virtual Screening for TRPM8 Modulators

in In silico Methods and Artificial Intelligence for Drug Discovery

Nivya James
Pedro J. Ballester

Frontiers in Drug Discovery

Mini Review

Accepted on 07 Jan 2026

Standardization of canine infections for the development of antileishmanial drugs

in Anti-Infective Agents

A.I. Olías-Molero
M.J. Corral-Caridad
M.D. Jiménez-Antón
M. Mateo-Barrientos
Javier Carrion
Juan J. Torrado
José María Alunda

Frontiers in Drug Discovery

Brief Research Report

Published on 05 Jan 2026

Dual RNA polymerase I inhibition with CX-5461 and BMH-21 synergizes in breast cancer by activating p53-dependent stress

in Anti-Cancer Drugs

Jonathan Y. Chung
Kristen N. Nguyen
Bruce A. Knutson

Frontiers in Drug Discovery

doi 10.3389/fddsv.2025.1677461

529 views

Specialty Grand Challenge

Published on 05 Jan 2026

Grand challenges in dermatologic drug discovery: four priorities to transform skin disease treatment

in Dermatologic Drugs

Ayman Grada

Frontiers in Drug Discovery

doi 10.3389/fddsv.2025.1752852

806 views

Original Research

Accepted on 26 Dec 2025

Across pre-clinical and clinical platforms, approved and investigational psychiatric drugs share pathways and associate with similar molecular functions

in Technologies and Strategies to Enable Drug Discovery

Jennifer Wilson
Emily Su
Nico Valencia
Jarod Le
Emily Liu

Frontiers in Drug Discovery

183 views

Review

Published on 10 Dec 2025

Exploring deep learning approaches in anticancer drug design: a review of recent advances

in In silico Methods and Artificial Intelligence for Drug Discovery

Kaoutar M’rhar
Mohamed-Amine Chadi
Hajar Mousannif

Frontiers in Drug Discovery

doi 10.3389/fddsv.2025.1713308

1,297 views

Original Research

Published on 10 Dec 2025

A network-based protocol to prioritize compounds for biological testing: discovery of Anti-Staphylococcus aureus cacalol derivatives

in In silico Methods and Artificial Intelligence for Drug Discovery

Edgar López-López
Julio C. Pardo-Novoa
Carolina Barrientos-Salcedo
Micheel M. Vichi-Ramírez
Carlos M. Cerda-García-Rojas

Frontiers in Drug Discovery

doi 10.3389/fddsv.2025.1724392

826 views

Original Research

Accepted on 09 Dec 2025

Multivalent display of membrane proteins using HIV1-Gag VLPs

in Technologies and Strategies to Enable Drug Discovery

Neha A. Bhat
Nicholas Dunn
Xiaodi Yu
Matthew DuPrie
Supratik Dutta
Matt McLean
Micheal D. Feldkamp
Jacqueline Kratch
Mandeep K. Mann
Simin Rahighi

Frontiers in Drug Discovery

219 views

Study Protocol

Published on 09 Dec 2025

Integrated in vivo and in silico evaluation of antimalarial compounds from Vernonia ambigua leaves identified by GC-MS profiling

in In silico Methods and Artificial Intelligence for Drug Discovery

Amina Jega Yusuf
Abdul-Rahman Abdullahi Alpha
Mustapha Salihu
Jamila Aminu
Naz Mina Mert Sahin
Kemal Yelekçi
Abdullahi Ibrahim Uba
Mustapha Umar Imam

Frontiers in Drug Discovery

doi 10.3389/fddsv.2025.1635697

747 views

Original Research

Published on 10 Nov 2025

Towards human cardiac new approach methodologies (NAMs) to evaluate the combination of repolarization prolonging and shortening drugs: a pilot study

in Cardiovascular and Hematologic Drugs

Robert M. Geiger
Carlos Serna
Bhavya Bhardwaj
Tromondae K. Feaster
Ksenia Blinova

Frontiers in Drug Discovery

doi 10.3389/fddsv.2025.1679626

1,274 views

Original Research

Published on 17 Sep 2025

Influence of divalent metal ions on gelation of a short heterochiral peptide

in Anti-Infective Agents

Giulio Pota
Daniele Florio
Luca Cimmino
Paolo Antonio Netti
Valeria Panzetta
Daniela Marasco
Sara La Manna

Frontiers in Drug Discovery

doi 10.3389/fddsv.2025.1673051

1,216 views

Original Research

Published on 10 Sep 2025

Bioinformatics-driven identification and prioritization of PTSD targets based on published multi-omic data

in In silico Methods and Artificial Intelligence for Drug Discovery

Mark Zervas
Allyson Gage
Magali Haas

Frontiers in Drug Discovery

doi 10.3389/fddsv.2025.1613261

1,831 views

Perspective

Published on 03 Sep 2025

Advancing histone deacetylase 6 (HDAC6) as a promising therapeutic target for Alzheimer’s disease: from molecular insights to clinical prospects

in Neurological Drugs

Wei Zhang
Yueyang Zhang
Yanli Wang
Changning Wang
Can Zhang

Frontiers in Drug Discovery

doi 10.3389/fddsv.2025.1662691

3,777 views

Opinion

Published on 25 Aug 2025

On the biologically relevant chemical space: BioReCS

in In silico Methods and Artificial Intelligence for Drug Discovery

José L. Medina-Franco
Edgar López-López
Juan F. Avellaneda-Tamayo
William J. Zamora

Frontiers in Drug Discovery

doi 10.3389/fddsv.2025.1674289

3,445 views
3 citations

Mini Review

Published on 26 Jun 2025

AI-driven innovation in antibody-drug conjugate design

in In silico Methods and Artificial Intelligence for Drug Discovery

Heather A. Noriega
Xiang Simon Wang

Frontiers in Drug Discovery

doi 10.3389/fddsv.2025.1628789

9,914 views
8 citations

Editorial

Published on 10 Jun 2025

Editorial: Pharmacokinetics modeling in the Artificial Intelligence Era

in In silico Methods and Artificial Intelligence for Drug Discovery

Simone Brogi
Patric Schyman
Vishal B. Siramshetty

Frontiers in Drug Discovery

doi 10.3389/fddsv.2025.1636070

2,056 views
1 citation

Original Research

Published on 06 Jun 2025

Dual upregulation of miRNA-143 and miRNA-506 in non-small cell lung cancer inhibits proliferation, motility, migration, and tumor growth

in Anti-Cancer Drugs

Archana Shrestha
Md Anamul Haque
Prajesh Shrestha
Margarita Lamprou
Seetharama D. Jois
Constantinos M. Mikelis
George Mattheolabakis

Frontiers in Drug Discovery

doi 10.3389/fddsv.2025.1584801

2,284 views

Editorial

Published on 04 Jun 2025

Editorial: Enhancing drug discovery through structure-based design and computational techniques

in In silico Methods and Artificial Intelligence for Drug Discovery

Rajesh Kumar Pathak
Dev Bukhsh Singh
Binh P. Nguyen

Frontiers in Drug Discovery

doi 10.3389/fddsv.2025.1632015

2,190 views

Original Research

Published on 30 May 2025

Safety and tolerability of a bevacizumab biosimilar (Effivia®) in adult Mexican patients with cancer: a multicenter, observational, prospective clinical study

in Anti-Cancer Drugs

Alberto Alfonso Pimentel-Rentería
David Francisco Cantú de León
Eliseo Neftalí De la Cruz
David Suárez
Manuel Rodulfo Segura
José Gustavo Núñez
Livan Delgado-Roche

Frontiers in Drug Discovery

doi 10.3389/fddsv.2025.1591991

1,770 views

Original Research

Published on 15 Apr 2025

Identification of natural compounds as potential inhibitors of Interleukin-23: virtual screening, ADMET, drug-likeness, and dynamic simulation

in In silico Methods and Artificial Intelligence for Drug Discovery

Davood Gheidari
Morteza Mehrdad
Mahan Etedali

Frontiers in Drug Discovery

doi 10.3389/fddsv.2025.1525533

3,140 views
9 citations

Original Research

Published on 21 Feb 2025

Transduction of hematopoietic stem and progenitor cells by an MECP2 lentiviral vector improves Rett syndrome phenotypes

in Neurological Drugs

Joseph S. Anderson
Jill L. Silverman
Alyse L. Lodigiani
Camilla M. Barbaduomo
Julie R. Beegle

Frontiers in Drug Discovery

doi 10.3389/fddsv.2025.1545391

2,444 views

Editorial

Published on 20 Feb 2025

Editorial: Exploring drug development with single cell omics analytics and stem cell-based disease models

in Technologies and Strategies to Enable Drug Discovery

Linheng Li
Fuchou Tang
Hongkui Deng

Frontiers in Drug Discovery

doi 10.3389/fddsv.2025.1561985

1,618 views

Perspective

Published on 19 Feb 2025

Perspective: How complex in vitro models are addressing the challenges of predicting drug-induced liver injury

in Technologies and Strategies to Enable Drug Discovery

K. Taylor
R. Ram
L. Ewart
C. Goldring
G. Russomanno
G. P. Aithal
T. Kostrzewski
C. Bauch
J. M. Wilkinson
S. Modi

Frontiers in Drug Discovery

doi 10.3389/fddsv.2025.1536756

5,534 views
4 citations

154 articles

articles

Enhancing structure-based virtual screening of MDM2–p53 inhibitors: a benchmark of machine learning vs. traditional docking scoring functions

Structure-Based Virtual Screening for TRPM8 Modulators

Standardization of canine infections for the development of antileishmanial drugs

Dual RNA polymerase I inhibition with CX-5461 and BMH-21 synergizes in breast cancer by activating p53-dependent stress

Grand challenges in dermatologic drug discovery: four priorities to transform skin disease treatment

Across pre-clinical and clinical platforms, approved and investigational psychiatric drugs share pathways and associate with similar molecular functions

Exploring deep learning approaches in anticancer drug design: a review of recent advances

A network-based protocol to prioritize compounds for biological testing: discovery of Anti-Staphylococcus aureus cacalol derivatives

Multivalent display of membrane proteins using HIV1-Gag VLPs

Integrated in vivo and in silico evaluation of antimalarial compounds from Vernonia ambigua leaves identified by GC-MS profiling

Towards human cardiac new approach methodologies (NAMs) to evaluate the combination of repolarization prolonging and shortening drugs: a pilot study

Influence of divalent metal ions on gelation of a short heterochiral peptide

Bioinformatics-driven identification and prioritization of PTSD targets based on published multi-omic data

Advancing histone deacetylase 6 (HDAC6) as a promising therapeutic target for Alzheimer’s disease: from molecular insights to clinical prospects

On the biologically relevant chemical space: BioReCS

AI-driven innovation in antibody-drug conjugate design

Editorial: Pharmacokinetics modeling in the Artificial Intelligence Era

Dual upregulation of miRNA-143 and miRNA-506 in non-small cell lung cancer inhibits proliferation, motility, migration, and tumor growth

Editorial: Enhancing drug discovery through structure-based design and computational techniques

Safety and tolerability of a bevacizumab biosimilar (Effivia®) in adult Mexican patients with cancer: a multicenter, observational, prospective clinical study

Identification of natural compounds as potential inhibitors of Interleukin-23: virtual screening, ADMET, drug-likeness, and dynamic simulation

Transduction of hematopoietic stem and progenitor cells by an MECP2 lentiviral vector improves Rett syndrome phenotypes

Editorial: Exploring drug development with single cell omics analytics and stem cell-based disease models

Perspective: How complex in vitro models are addressing the challenges of predicting drug-induced liver injury