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Journal of Computer-Aided Molecular Design|June 26, 2023
COSMO-RS blind prediction of distribution coefficients and aqueous pKa values from the SAMPL8 challengeMichael Diedenhofen, Frank Eckert, Selman TerziJournal of Computer-Aided Molecular Design|June 13, 2023
OFraMP: a fragment-based tool to facilitate the parametrization of large moleculesMartin Stroet, Bertrand Caron, Martin S Engler, et al.Journal of Computer-Aided Molecular Design|June 14, 2023
Integrated data-driven and experimental approaches to accelerate lead optimization targeting SARS-CoV-2 main proteaseRohith Anand Varikoti, Katherine J Schultz, Chathuri J Kombala, et al.Journal of Computer-Aided Molecular Design|February 23, 2026
In silico conversion of ssRNA aptamers to ssDNA: molecular dynamics assessment of structural stability and conformational preservationSabrina Lorenti, Nathalia Oliveira Alqualo, Danilo Caixeta Moreira, et al.Journal of Computer-Aided Molecular Design|March 10, 2026
Assessment of quantum chemical predictors for anti-colorectal cancer agents using QSAR modelingYasser Alharbi, Kusum Yadav, Lulwah M Alkwai, et al.Journal of Computer-Aided Molecular Design|February 19, 2026
A coordinative partnership in tungsten chemistry: N-bound isothiocyanate and a tridentate pyrazolone-Schiff base in a hexacoordinate [WO2]2+ complex revealed by DFT and spectroscopySaeed S Samman, Munirah M Al-Rooqi, Jan Mohammad Mir, et al.Journal of Computer-Aided Molecular Design|March 2, 2026
Gene-based lung cancer detection system through omix data and optimized convolutional neural networkM Vasanthi, Nouf Saad AldahwanJournal of Computer-Aided Molecular Design|March 2, 2026
Advances in the application of molecular docking in nanomedicineXinlong Li, Zhifeng LiJournal of Computer-Aided Molecular Design|March 23, 2026
Predicting drug-target interactions and binding affinity using an optimized deep learning approachSheo Kumar, Amritpal SinghJournal of Computer-Aided Molecular Design|March 23, 2026
Discovery of potent thymidine phosphorylase inhibitors from Euphorbia pulcherrima Willd. ex Klotzsch with experimental validation and computational analysisAbdur Rauf, Saima Naz, Muhammad Umer Khan, et al.Pageof 265