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Chemometric-assisted method development in hydrophilic interaction liquid chromatography: A review
With an enormous growth in the application of hydrophilic interaction liquid chromatography...
Bimolecular Nucleophilic Substitution Reactions: Predictive Models for Rate Constants and Molecular Reaction Pairs Analysis
Here, we report the data visualization, analysis and modeling for a large set of 4830 SN2 reactions...
Discovery of small molecule inhibitors of adenovirus by disrupting E3-19K/ HLA-A2 interactions
The binding of the adenovirus (Ad) protein E3-19K with the human leukocyte antigen (HLA) plays an...
Revealing dye and dye-drug aggregation into nano-entities using NMR
It is becoming increasingly apparent that small molecules can self-assemble into a wide-range of...
Machine learning for the prediction of molecular dipole moments obtained by density functional theory
Machine learning (ML) algorithms were explored for the fast estimation of molecular dipole moments...
Non-blocking modulation contributes to sodium channel inhibition by a covalently attached photoreactive riluzole analog
Sodium channel inhibitor drugs decrease pathological hyperactivity in various diseases including...
Machine Learning Methods in Precision Medicine Targeting Epigenetics Diseases
On a tide of big data, machine learning is coming to its day. Referring to huge amounts of...
Identification of novel small molecule inhibitors against NS2B/NS3 serine protease from Zika virus
Zika flavivirus infection during pregnancy appears to produce higher risk of microcephaly, and also...
Computational exploration of molecular receptive fields in the olfactory bulb reveals a glomerulus-centric chemical map
Progress in olfaction is currently hampered by incomplete knowledge about chemical receptive ranges...
EDCs DataBank: 3D-Structure database of endocrine disrupting chemicals
Endocrine disrupting chemicals (EDCs) are a group of compounds that affect the endocrine system,...
High-throughput screens for agonists of bone morphogenetic protein (BMP) signaling identify potent benzoxazole compounds
Bone morphogenetic protein (BMP) signaling is critical in renal development and disease. In animal...
In Silico HCT116 Human Colon Cancer Cell-Based Models En Route to the Discovery of Lead-Like Anticancer Drugs
To discover new inhibitors against the human colon carcinoma HCT116 cell line, two quantitative...