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Molecular Informatics|August 5, 2016
Identification of Lead Compounds as Inhibitors of STAT3: Design, Synthesis and BioactivityAntonio Botta, Esther Sirignano, Ada Popolo, et al.Molecular Informatics|August 5, 2016
Inferring Association between Compound and Pathway with an Improved Ensemble Learning MethodMeiyue Song, Zhenran JiangMolecular Informatics|September 16, 2021
Screening of Clinically Approved and Investigation Drugs as Potential Inhibitors of SARS-CoV-2: A Combined in silico and in vitro StudySerdar Durdagi, Muge Didem Orhan, Busecan Aksoydan, et al.Molecular Informatics|August 16, 2022
Pharmacophore Modeling of Targets Infested with Activity Cliffs via Molecular Dynamics Simulation Coupled with QSAR and Comparison with other Pharmacophore Generation Methods: KDR as Case StudyAlaa Abudayah, Safa Daoud, Mahmoud A Al-Sha'er, et al.Molecular Informatics|August 2, 2022
Chemical Multiverse: An Expanded View of Chemical SpaceJosé L Medina-Franco, Ana L Chávez-Hernández, Edgar López-López, et al.Molecular Informatics|July 21, 2025
Rapid Assessment of Virtually Synthesizable Chemical Structures via Support Vector Machine ModelsYuto Iwasaki, Tomoyuki MiyaoMolecular Informatics|July 14, 2025
Neural Network Models for Prediction of Biological Activity using Molecular Dynamics Data: A Case of Photoswitchable PeptidesAnton Cherednichenko, Sergii Afonin, Oleg Babii, et al.Molecular Informatics|August 5, 2025
Integrating Generative Pretrained Transformer and Genetic Algorithms for Efficient and Diverse Molecular GenerationChengcheng Xu, Chen Zeng, Xi Yang, et al.Molecular Informatics|September 11, 2025
Ligand B-Factor Index: A Metric for Prioritizing Protein-Ligand Complexes in DockingLiliana Halip, Cristian Neanu, Sorin AvramMolecular Informatics|February 12, 2026
Infrared Spectral Descriptors for Reaction Yield Prediction: Toward Redefining Experimental SpacesYuya Endo, Hiromasa KanekoPageof 101