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Journal of Computer-Aided Molecular Design|July 3, 2026
Repurposing bleomycin against Acinetobacter baumannii HisG: computational, biophysical, and antibacterial evidenceBaby Ilma, Pradeep Sharma, Nayyar ParvezJournal of Computer-Aided Molecular Design|July 8, 2026
N2-substituted triazoles as trypanothione reductase inhibitors: in silico evaluation, synthesis, and anti-leishmanial activityMahender Thatikayala, Sanjeev Kumar SahuJournal of Computer-Aided Molecular Design|July 3, 2026
Topological data analysis for antibody-drug conjugate payload discovery: a computational framework for mechanistic classification and target validationÖmer Akgüller, Mehmet Ali BalcıJournal of Computer-Aided Molecular Design|July 10, 2026
Integrating lncRNA data for prediction of miRNA-disease association using network fusion and matrix completionAhmet ToprakJournal of Computer-Aided Molecular Design|July 14, 2026
HighDB: a structure-annotated cyclic peptide database for comparative analysis, template retrieval, and design-oriented applicationsYiqi Xu, Ning Zhu, Tianfeng Shang, et al.Journal of Computer-Aided Molecular Design|August 1, 2026
In silico identification of selective cyclodecapeptide inhibitors targeting Plasmodium falciparum Grp78 chaperoneWendy Mthembu, Adeshina Odugbemi, Florence Lisa Muzenda, et al.Journal of Computer-Aided Molecular Design|July 22, 2026
Structure-optimization and structure-activity relationship of diphenylpyrazinyl aminoalkoxyacetic acid derivatives: piperidine substitution and hydrophobic modification as key strategies for IP receptor agonistsXianrong Cai, Liyan Gao, Juping Cheng, et al.Journal of Computer-Aided Molecular Design|August 18, 2026
Oxygenated 9H-carbazole-3-carbaldehyde scaffolds as cerebral cavernous malformation-relevant protein-protein interaction disruptors of the HEG1-KRIT1 interfaceEmadeldin M Kamel, May Bin-Jumah, Raghad A Alotaibi, et al.Journal of Computer-Aided Molecular Design|August 14, 2026
Chiral atom-centered scalar triple products for predicting enantiomer elution order in HPLCAlexandre V Costa, Abdulwahab Hussein, Joao Aires-de-SousaJournal of Computer-Aided Molecular Design|August 14, 2026
Targeting WEE1 kinase: an integrated machine learning-cheminformatics framework for ultra-large-scale virtual screening and novel inhibitor discoveryRajesh Muthuraj, Manasa Pacharla, Nehal Arvind Kumar, et al.Pageof 264