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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...
Hybrid Pharmacophore Design, Molecular Docking, Synthesis, and Biological Evaluation of Novel Aldimine-Type Schiff Base Derivatives as Tubulin Polymerization Inhibitor
A series of hybrid aldimine-type Schiff base derivatives including trimethoxyphenyl ring and...