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In Silico Identification of JMJD3 Demethylase Inhibitors
In the search for new demethylase inhibitors, we have developed a multistep protocol for in silico...
Design, Modeling, Synthesis and in Vitro Evaluation of New DPP-IV Inhibitors
Dipeptidyl peptidase-IV enzyme is one of the targets for drug design to compact type-2 diabetes....
ClusterCAD: a computational platform for type I modular polyketide synthase design
ClusterCAD is a web-based toolkit designed to leverage the collinear structure and deterministic...
Performance of combined fragmentation and retention prediction for the identification of organic micropollutants by LC-HRMS
In nontarget screening, structure elucidation of small molecules from high resolution mass...
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...
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...
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...
Orthologue chemical space and its influence on target prediction
Motivation: In silico approaches often fail to utilize bioactivity data available for orthologous...