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Journal of Computer-Aided Molecular Design|June 17, 2023
Faster and more diverse de novo molecular optimization with double-loop reinforcement learning using augmented SMILESEsben Jannik Bjerrum, Christian Margreitter, Thomas Blaschke, et al.Journal of Computer-Aided Molecular Design|May 28, 2023
Insights into the coordination chemistry of antineoplastic doxorubicin with 3d-transition metal ions Zn2+, Cu2+, and VO2+: a study using well-calibrated thermodynamic cycles and chemical interaction quantum chemistry modelsJulieta Reyna-Luna, Luis Soriano-Agueda, Christiaan Jardinez Vera, et al.Journal of Computer-Aided Molecular Design|May 20, 2026
Identification of a novel oral potential multiple agonist for obesity treatment: multi-target in silico studyÁlvaro Galiano, Fernando Notario-PérezJournal of Computer-Aided Molecular Design|June 1, 2026
Reproducibility, validation, and failure modes across classical and AI-driven molecular dockingKatiana Simões Kittelson, Allana C F Martins, Raquel Possemozer Santos, et al.Journal of Computer-Aided Molecular Design|June 1, 2026
The (r)evolution of chemical space and molecular modeling: a time-resolved perspectiveAylin Del Moral-Morales, Francisco L Feitosa, Carolina Horta Andrade, et al.Journal of Computer-Aided Molecular Design|May 25, 2026
ADMET-vault: an interactive framework for real-time ADMET prediction and molecular optimizationRishabh Vishwakarma, Vini Lokhande, Parveen Punia, et al.Journal of Computer-Aided Molecular Design|May 29, 2026
Prediction of multicategory miRNA-disease associations based on bidirectional hypergraph attention network and gated convolutional strategyYan Sun, Xiaoqi Tang, Junliang Shang, et al.Journal of Computer-Aided Molecular Design|May 30, 2026
Computationally driven discovery of thieno-pyridine thiadiazoles: a synthesis, DFT, docking and dynamics roadmap toward multitarget antidiabetic therapyShoaib Khan, Mohamed A Habib, Tayyiaba Iqbal, et al.Journal of Computer-Aided Molecular Design|November 9, 2007
Calculating physical properties of organic compounds for environmental modeling from molecular structureS H Hilal, A N Saravanaraj, T Whiteside, et al.Journal of Computer-Aided Molecular Design|October 1, 1991
COSMIC(90): an improved molecular mechanics treatment of hydrocarbons and conjugated systemsS D Morley, R J Abraham, I S Haworth, et al.Pageof 264