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Journal of Computer-Aided Molecular Design|May 13, 2026
A quantum graph-based differential model for drug-drug interaction predictionV Karthick, Dhilshath ShajahanJournal of Computer-Aided Molecular Design|May 12, 2026
Dynamic stability-driven machine learning improves binding pose identification on human serum albuminYasuyuki Kourogi, Kenji Ogata, Jin Tokunaga, et al.Journal of Computer-Aided Molecular Design|April 28, 2026
Design, purification, and biophysical characterization of a multi-epitope vaccine construct made from outer membrane proteins of Pseudomonas aeruginosaYogeshwar Devarakonda, Syed Mohammad Omer Ali, Juan Edwin James, et al.Journal of Computer-Aided Molecular Design|May 4, 2026
Insights into the binding mechanism and structural requirements of LPAR2 antagonists as antifibrotic agents based on homology modeling, molecular docking, prediction of membrane permeability and 3D QSARYing Zhang, Guifu Xu, Puhua WuJournal of Computer-Aided Molecular Design|June 15, 2026
A novel computational framework for tumor-specific T cell antigen identification using a deep neural networkSalman Khan, Islam Uddin, Fawaz Khaled Alarfaj, et al.Journal of Computer-Aided Molecular Design|June 15, 2026
Development and application of a quantitative physicochemical model of P-gp substrate specificityKiril Lanevskij, Remigijus Didziapetris, Andrius SazonovasJournal of Computer-Aided Molecular Design|July 1, 1988
A modification to the COSMIC parameterisation using ab initio constrained potential functionsR J Abraham, I S HaworthJournal of Computer-Aided Molecular Design|July 3, 2020
Investigations on the E/Z-isomerism of neonicotinoidsMichael SchindlerJournal of Computer-Aided Molecular Design|March 18, 2008
A theoretical study of cis-trans isomerisation in H-ZSM5: probing the impact of cluster size and zeolite framework on energetics and structureDuangkamol GleesonJournal of Computer-Aided Molecular Design|April 4, 2008
The effects of characteristics of substituents on toxicity of the nitroaromatics: HiT QSAR studyVictor E Kuz'min, Eugene N Muratov, Anatoly G Artemenko, et al.Pageof 265