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Journal of Computer-Aided Molecular Design|April 2, 2021
LINGO-DL: a text-based approach for molecular similarity searchingAmmar Abdo, Maude PupinJournal of Computer-Aided Molecular Design|January 21, 2014
Insights into the binding of GABA to the insect RDL receptor from atomistic simulations: a comparison of modelsFederico Comitani, Netta Cohen, Jamie Ashby, et al.Journal of Computer-Aided Molecular Design|January 22, 2014
Combining in silico and in cerebro approaches for virtual screening and pose prediction in SAMPL4Arnout R D Voet, Ashutosh Kumar, Francois Berenger, et al.Journal of Computer-Aided Molecular Design|August 12, 2025
Computational and experimental repositioning of quinoline analogues as KSP inhibitors: insights from free energy landscape and PCA analysisShankar G Alegaon, Shriram D Ranade, Shankar Gharge, et al.Journal of Computer-Aided Molecular Design|August 6, 2025
Targeting neurodegeneration: three machine learning methods for G9a inhibitors discovery using PubChem and scikit-learnMariya L Ivanova, Nicola Russo, Konstantin NikolicJournal of Computer-Aided Molecular Design|October 28, 2025
In silico development of RNA aptamer candidates against thyroid receptorArezoo Jokar, Sajjad Nejabat, Mohammad Pirouzfar, et al.Journal of Computer-Aided Molecular Design|October 24, 2025
Synthesis, characterization, docking, MD simulation, and evaluation of antiproliferative effectiveness of new 4-aminobenzophenone derivativesMuge Musmula, Dicle Sahin, Muhammed Tilahun Muhammed, et al.Journal of Computer-Aided Molecular Design|October 24, 2025
Molecular structure, DFT computations, and docking studies of an imidazo[1,2-a]pyridine derivative containing 1,2,3-triazole and 4-bromophenyl moietiesCorneliu Cojocaru, Mihaela Balan-Porcăraşu, Gheorghe RomanJournal of Computer-Aided Molecular Design|October 24, 2025
Bioactive constituents isolated from the leaves of Phyllostachys Bambusoides with potent soluble epoxide hydrolase inhibitory activity: enzyme kinetics, molecular docking, and molecular dynamics simulationsHong Xu Li, Nguyen Viet Phong, Sung Don Lim, et al.Journal of Computer-Aided Molecular Design|October 24, 2025
Kideraspa: designing variants of staphylococcal protein a based on a diffusion model with kidera factorsChun Fang, Yiming Wang, Fan Mo, et al.Pageof 264