Original ResearchPublished 25 September 2026Virtual screening of phytochemicals against multiple protein targets of Alzheimer’s diseaseSamuel Mesfin · Naamah Bloch · Abraham O. SamsonFrontiers in Drug Discoverydoi 10.3389/fddsv.2026.1922953
Original ResearchPublished 9 July 2026Virtual screening and mechanistic elucidation of myricetin as a quorum sensing inhibitor targeting AhyI in Aeromonas hydrophilaBingxin Li · Qiyu Gu · Boqiang Wei · Hui Geng · Li XiongFrontiers in Aquaculturedoi 10.3389/faquc.2026.1815299
Mini ReviewPublished 9 July 2026Computational screening of plant-derived compounds against SARS-CoV-2: methodological trends, limitations, and opportunitiesAlejandra Ojeda-Pérez · Rocío Borges-Argáez · Norberto Sánchez-CruzFrontiers in Drug Discoverydoi 10.3389/fddsv.2026.1882806
Original ResearchPublished 18 June 2026Identification of novel DNA gyrase B inhibitors in Mycobacterium species using integrated computational approachesJagritee Yadav · Lalhmangaihzuali · Harish Shukla · Anshuman Chandra · Sudhir Kumar Singh · Meenakshi SinghFrontiers in Tuberculosisdoi 10.3389/ftubr.2026.1854329
Original ResearchPublished 15 May 2026Virtual screening and molecular dynamics simulations of cannabinoid receptor 2 agonists as drug candidates for osteoarthritis therapyFernanda F. De Souza · Juliana F. Vilachã · Heberth De Paula · Kathia Maria HonorioFrontiers in Drug Discoverydoi 10.3389/fddsv.2026.1809420
Specialty Grand ChallengePublished 16 February 2026Revisiting the grand challenges: the road travelled and ahead at the frontiers of computer-aided drug designJosé L. Medina-FrancoFrontiers in Drug Discoverydoi 10.3389/fddsv.2026.1780834
Brief Research ReportPublished 28 January 2026Structure-based virtual screening for TRPM8 modulatorsNivya James · Pedro J. BallesterFrontiers in Drug Discoverydoi 10.3389/fddsv.2026.1770904
Original ResearchPublished 16 January 2026Enhancing structure-based virtual screening of MDM2–p53 inhibitors: a benchmark of machine learning vs. traditional docking scoring functionsMarcia Yineth Castillo Tarazona · Gian Pietro MiscioneFrontiers in Drug Discoverydoi 10.3389/fddsv.2025.1731262
