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Journal of Computer-Aided Molecular Design|July 1, 2026
Integrating evolutionary and compositional features with ML and DL for robust and interpretable druggable protein predictionMujeebu Rehman, Qinghua Liu, Muhammad Javed, et al.Journal of Computer-Aided Molecular Design|July 1, 2026
Explainable QSAR models of 5-HT1A receptor ligands using conceptual DFT descriptors and no-code machine learning toolsFrancesca Cáceres, Andrés Halabi-Díaz, Elizabeth Rincón, et al.Journal of Computer-Aided Molecular Design|June 29, 2026
Integrated structure-based and fragment-guided design of isonicotinic acid derivatives as potential KDM4A inhibitors: an in silico studyKourosh Eslami, Hajar Sirous, Ilaria Cursaro, et al.Journal of Computer-Aided Molecular Design|July 6, 2026
DOCKweb: a web-based GUI platform for molecular modeling with DOCK6Steven Pak, Brock T Boysan, William J Allen, et al.Journal of Computer-Aided Molecular Design|July 3, 2026
Commentary on the fundamentals and development of artificial intelligence models in the life sciences and best research practicesJürgen BajorathJournal of Computer-Aided Molecular Design|July 6, 2026
A linear models approach to optimize carbazole-based dyes for solar cell applicationsEmanuel F Dos S Mattos, Carlos R A Daniel, Nivan B da Costa JúniorJournal of Computer-Aided Molecular Design|June 18, 2026
Identification of spiropyrrolidinoxindoles as SARS-CoV-2 main protease inhibitor hits from virtual screeningChao-Yu Chen, Li-Wen Lee, Ting-Yao Wang, et al.Journal of Computer-Aided Molecular Design|June 23, 2026
Exploring Bakuchiol as an HSP90-Targeting Lead Against Triple-Negative Breast Cancer: Evidence from In Silico, In Vitro, and Synergy StudiesHimisa Shah, Nancy Tripathi, Debanjan Thakur, et al.Journal of Computer-Aided Molecular Design|July 21, 2026
Design, synthesis, biological evaluation, and in silico analysis of novel coumarin carboxamides as acetylcholinesterase and butyrylcholinesterase inhibitors and anticancer agentsKadircan Ural, Bulent Ozpolat, Ferah Comert OnderJournal of Computer-Aided Molecular Design|August 24, 2011
Substrate binding to mammalian 15-lipoxygenaseLea Toledo, Laura Masgrau, José M Lluch, et al.Pageof 265