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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...
Synthesis of Jacaranone-Derived Nitrogenous Cyclohexadienones and Their Antiproliferative and Antiprotozoal Activities
The cytotoxic and antiprotozoal activities of the phytoquinoide, jacaranone, and related compounds...
nAPOLI: a graph-based strategy to detect and visualize conserved protein-ligand interactions in large-scale
Essential roles in biological systems depend on protein-ligand recognition, which is mostly driven...
Hitting a moving target: simulation and crystallography study of ATAD2 bromodomain blockers
We analyze small molecule ligand binding to ATAD2 bromodomain by molecular dynamics and protein...
Syntheses of Novel 4-Substituted N-(5-amino-1H- 1,2,4-triazol-3-yl)pyridine-3-sulfonamide Derivatives with Potential Antifungal Activity
Candidiasis represent a serious threat for patients with altered immune responses. Therefore, we...
Enhanced antimalarial activity of plasmepsin V inhibitors by modification of the P2 position of PEXEL peptidomimetics
Plasmepsin V is an aspartyl protease that plays a critical role in the export of proteins bearing...
Biological activities of extracts from Aspidosperma subincanum Mart. and in silico prediction for inhibition of acetylcholinesterase
Species of Aspidosperma are traditionally used to treat malaria, leishmaniasis, microbial, and...
ISiCLE: A Quantum Chemistry Pipeline for Establishing in Silico Collision Cross Section Libraries
High-throughput, comprehensive, and confident identifications of metabolites and other chemicals in...
Transport of N‐Nitrosamines through a Reverse Osmosis Membrane: Role of Molecular Size & Nitrogen Atoms
Reliable and adequate removal of small and uncharged trace organic chemicals, particularly...
Sensitive Analysis of Sialic Acid and Related Compound by Hydrophilic Interaction Liquid Chromatography Using Fluorescence Detection after Derivatization with DBD-PZ
N-Acetylneuraminic acid (NANA) has been reported to react with hydrogen peroxide in vitro to...
Aquatic toxicity of several textile dye formulations: Acute and chronic assays with Daphnia magna and Raphidocelis subcapitata
Dyes are widely used in various sectors and can be released into the environment where they persist...
3D matters! 3D-RISM and 3D convolutional neural network for accurate bioaccumulation prediction
In this work, we present a new method for predicting complex physical-chemical properties of...