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Molecular Diversity|August 7, 2026
Machine learning-guided QSAR screening of fluconazole analogs and FDA-approved drugs against Candida albicans, with docking, molecular dynamics, and ADMET analysisHamza Age Daudo, Emmanuel Silva Marinho, Victor Moreira de Oliveira, et al.
Molecular Diversity|August 20, 2026
SCAD-DTA: spherical concept alignment with dynamic multi-modal fusion for drug-target affinity predictionZhensong Wang, Weiliang Han, Ge Kong, et al.
Molecular Diversity|August 20, 2026
Cloud-based ligand-guided virtual screening with deep-learning-enhanced docking identifies a micromolar CXCR4 antagonistNonthaneth Nalinratana, Monsin Sangsawat, Kian Chee Chong, et al.
Molecular Diversity|August 28, 2026
Computational discovery of HIF-1α/VHL protein-protein interaction inhibitors for hypoxic cell protectionBinglin Huang, Bijuan Lin, Xiao Chen, et al.
Molecular Diversity|August 28, 2026
Interpretable QSAR modelling for PPAR-γ agonist prediction by integrating a stacking strategy, docking, and MD simulationsPhasit Charoenkwan, Ittipat Meewan, Nalini Schaduangrat, et al.
Molecular Diversity|August 29, 2002
Mining combinatorial data in protein sequences and structuresS G Jacchieri
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