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Journal of Computer-Aided Molecular Design|September 8, 2021
Predicting octanol/water partition coefficients using molecular simulation for the SAMPL7 challenge: comparing the use of neat and water saturated 1-octanolSpencer J Sabatino, Andrew S PaluchJournal of Computer-Aided Molecular Design|November 25, 2025
Breast cancer diagnosis from histopathological images and molecular signatures by fusing features with an explainable AI-based residual tabular network modelS Sam Jaikumar, S Mary PraveenaJournal of Computer-Aided Molecular Design|November 27, 2025
Reshaping globular dynamics of S. aureus pyruvate kinase via bond restraints to allosteric sitesVahap Gazi Fidan, Dilvin Aydin, Irem Yazgi, et al.Journal of Computer-Aided Molecular Design|November 11, 2025
Evaluation of Protein-Ligand binding interactions of alkaline phosphatase inhibitors by Quantum-Mechanical methodsGabriela L BoroskyJournal of Computer-Aided Molecular Design|January 12, 2026
Structure-based drug design of small-molecule c-Myc G-quadruplex bindersJian Gao, Chenxi Xu, Renjie Hong, et al.Journal of Computer-Aided Molecular Design|January 7, 2026
Ligand and structure-based toxicological assessment of (thio)semicarbazones on cholinesterasesDamião Sampaio de Sousa, Akenaton Onassis Cardoso Viana Gomes, Caio Henrique Alexandre Roberto, et al.Journal of Computer-Aided Molecular Design|December 24, 2025
AI-powered IC50 prediction for p53 inhibitors drug-target interaction via hybrid graph neural networksWalaa H El-Masry, Samar Monem, Nagy Ramadan Darwish, et al.Journal of Computer-Aided Molecular Design|November 4, 2025
Mycobacterium tuberculosis FAS-II pathway targeted integrative deep learning based identification of potential anti-tubercular agentsAnimesh Chaurasia, Mohd Mustkim Ansari, Gunjan Tripathi, et al.Journal of Computer-Aided Molecular Design|October 28, 2025
GADRC: a graph-based approach for drug repositioning with deep residual networks and computational feature-guided undersamplingPengli Lu, Mingxu Li, Wenzhi Liu, et al.Journal of Computer-Aided Molecular Design|October 28, 2025
Discovery and validation of pyrrolopyrimidine-based VEGFR2 inhibitors targeting tumor angiogenesis via structure-based virtual screening, quantum chemical analysis, and in vitro assaysAhmed I Foudah, Pradeep Sharma, Aftab AlamPageof 263