Determination of proton affinities and pKa values of small organic molecules
Calculate acidity and basicity of small drug molecules
Calculate acidity and basicity of small drug molecules
The client, funded by academic sources, aims to identify commercially available small molecule compounds that serve as inhibitors of efflux pump proteins in Escherichia coli.
How can in silico studies be utilized to identify commercially available compounds that inhibit fusion proteins?
Literature selected inhibitors (AcrA:25-AcrB:59) obtained by data mining and their derivatives (AcrA:857-AcrB:3891). Followed by virtual screening, molecular docking and density functional theory (DFT) calculations.
Designing and searching effective drug molecules for various diseases
Calculate acidity and basicity of small drug molecules
In silico Quantitative Structure-Toxicity Relationship (QSTR) Model for Predicting Toxicity of Aromatic Aldehydes using Extended Topochemical Atom (ETA) Indices.
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