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Journal of Computer-Aided Molecular Design|October 16, 2012
Ligand-, structure- and pharmacophore-based molecular fingerprints: a case study on adenosine A(1), A (2A), A (2B), and A (3) receptor antagonistsFrancesco Sirci, Laura Goracci, David Rodríguez, et al.Journal of Computer-Aided Molecular Design|June 20, 2014
Bigger data, collaborative tools and the future of predictive drug discoverySean Ekins, Alex M Clark, S Joshua Swamidass, et al.Journal of Computer-Aided Molecular Design|March 25, 2010
Conformational landscape of platinum(II)-tetraamine complexes: DFT and NBO studiesAustin B Yongye, Marc A Giulianotti, Adel Nefzi, et al.Journal of Computer-Aided Molecular Design|August 22, 2025
Exploring the structural and electronic properties of boron nitride nanotube (BNNT) as nanocarrier for drug delivery applications: DFT approachJ Sneha, V Abinaya, R Akash, et al.Journal of Computer-Aided Molecular Design|November 13, 2024
Understanding the relationship between preferential interactions of peptides in water-acetonitrile mixtures with protein-solvent contact surface areaMonika Phougat, Narinder Singh Sahni, Devapriya ChoudhuryJournal of Computer-Aided Molecular Design|November 11, 2024
Identification of novel inhibitors targeting PI3Kα via ensemble-based virtual screening method, biological evaluation and molecular dynamics simulationHui Zhang, Hua-Zhao Qi, Ya-Juan Li, et al.Journal of Computer-Aided Molecular Design|October 29, 2024
Comparative assessment of physics-based in silico methods to calculate relative solubilitiesAdiran Garaizar Suarez, Andreas H Göller, Michael E Beck, et al.Journal of Computer-Aided Molecular Design|October 23, 2024
Steered molecular dynamics simulation as a post-process to optimize the iBRAB-designed Fab modelPhuc-Chau Do, Vy T T LeJournal of Computer-Aided Molecular Design|July 25, 2024
From mundane to surprising nonadditivity: drivers and impact on ML modelsLaura Guasch, Niels Maeder, John G Cumming, et al.Journal of Computer-Aided Molecular Design|April 17, 2024
From UK-2A to florylpicoxamid: Active learning to identify a mimic of a macrocyclic natural productAnn E Cleves, Ajay N Jain, David A Demeter, et al.Pageof 265