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Investigation of New Orexin 2 Receptor Modulators Using In Silico and In Vitro Methods
The neuropeptides, orexin A and orexin B (also known as hypocretins), are produced in hypothalamic...
ISiCLE: A molecular collision cross section calculation pipeline for establishing large in silico reference libraries for compound identification
High throughput, comprehensive, and confident identifications of metabolites and other chemicals in...
A Homodimer Model Can Resolve the Conundrum as to How Cytochrome P450 Oxidoreductase and Cytochrome b5 Compete for the Same Binding Site on Cytochrome P450c17
Cytochrome P450 17α-hydroxylase, 17,20-lyase (P450c17) is a key enzyme in the synthesis of cortisol...
A computer-based prediction platform for the reaction of ozone with organic compounds in aqueous solution: kinetics and mechanisms
Ozonation of secondary wastewater effluents can reduce the discharge of micropollutants by...
Integrated Strategy for Lead Optimization Based on Fragment Growing: The Diversity-Oriented-Target-Focused-Synthesis Approach
Over the past few decades, hit identification has been greatly facilitated by advances in...
Platinum(II)-thiosemicarbazone drugs override the cell resistance due to glutathione; assessment of their activity against human adenocarcinoma cells
New platinum(II) compounds of the thiosemicarbazone 1-(1H-Benzimidazol-2-yl)ethan-1-one...
Cloud Solution for Early Drug Discovery Data Management
Off the shelf, quick to start & easy to use data management solution for SMEs! We live in the world...
Orthologue chemical space and its influence on target prediction
Motivation: In silico approaches often fail to utilize bioactivity data available for orthologous...
Vacuum-assisted evaporative concentration combined with LC-HRMS/MS for ultra-trace-level screening of organic micropollutants in environmental water samples
Vacuum-assisted evaporative concentration (VEC) was successfully applied and validated for the...
Passive Permeability of Planar Lipid Bilayers to Organic Anions
The membrane permeability P of organic ions was reported to be governed by the structure of the...
A drug pocket at the lipid bilayer–potassium channel interface
Many pharmaceutical drugs against neurological and cardiovascular disorders exert their therapeutic...
Cell-Active Small Molecule Inhibitors of the DNA-Damage Repair Enzyme Poly(ADP-ribose) Glycohydrolase (PARG): Discovery and Optimization of Orally Bioavailable Quinazolinedione Sulfonamides
DNA damage repair enzymes are promising targets in the development of new therapeutic agents for a...