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Journal of Computer-Aided Molecular Design|May 16, 2026
Breaking glycolysis: allosteric hotspots for multi-target drug repurposingLatife Sude Vural, Elcin Kahraman, Simay Mintemur, et al.Journal of Computer-Aided Molecular Design|March 5, 2026
Machine Learning-Integrated Pharmacophore, DFT Analysis, and molecular dynamics of Diosmetin as a potent ache inhibitor with neuroprotective activity in a Scopolamine-Induced alzheimer's zebrafish modelD Rekha, P V Kamala Kumari, Udaya Kumar Thummala, et al.Journal of Computer-Aided Molecular Design|April 29, 2026
Resolving the ambiguous binding site of quercetin at the calcineurin subunit junction using funnel metadynamics with deep learning collective variablesJason S E Loo, Mei Qian YauJournal of Computer-Aided Molecular Design|March 26, 2026
A Multimodal deep learning method for predicting drug-induced liver injury using structural and sequential molecular representationsTanya Liyaqat, Tanvir Ahmad, Md Khalid JamalJournal of Computer-Aided Molecular Design|May 4, 2026
In silico design and immunogenicity evaluation of a multi-epitope vaccine against EV-A71Xiao Wang, Xiaowei ChenJournal of Computer-Aided Molecular Design|June 8, 2026
A round-robin exercise for the precise prediction of aqueous solubility of organic chemicals using chemometric, machine learning, and stacking ensemble of deep learning modelsArkaprava Banerjee, Vinay Kumar, Shubha Das, et al.Journal of Computer-Aided Molecular Design|July 15, 2023
Polygalic acid inhibits african swine fever virus polymerase activity: findings from machine learning and in vitro testingJiwon Choi, Hyundo Lee, Soyoung Cho, et al.Journal of Computer-Aided Molecular Design|June 13, 2023
On the construction of LIECE models for the serotonin receptor 5-HT RAida Shahraki, Jana Selent, Peter KolbJournal of Computer-Aided Molecular Design|March 30, 2026
From bioactivity prediction to experimental protocol evaluation: QSAR models on the anticarcinogenic activity of flavonoids and related compounds in MCF-7 breast cancer modelsNicolas A Szewczuk, Alicia B Pomilio, Pablo R DuchowiczJournal of Computer-Aided Molecular Design|April 24, 2026
Quantifying conformational diversity in protein-ligand ensembles for structure-based virtual screeningPei Kun YangPageof 263