IvLCB: In-vitro Like Computational Bioassay

In-vitro like Computational Bioassays (IvLCB) offers a range of functionalities for researchers in the field of drug design and evaluation:
 

1. Design Functional Analogs: Create functional analogs based on a chosen positive control.
2. Estimation of Inhibition: Assess the comparative percentage of inhibition of the designed molecule across a predefined concentration gradient, similar to traditional in-vitro experiments. This data can be utilized to generate publication-ready graphs using software like Excel.
3. Inhibition Variation Analysis: Establish relationships between percentage inhibition variations and normalized concentration gradients, presented in graphical format.
4. Activity Representation: Evaluate the activity of designed compounds using Q-Scores and C-Scores, providing independent assessments for query and control compounds.
5. Activity Pattern Assessment: Identify activity patterns for both query and control compounds, categorizing them as exhibiting good activity patterns or low activity patterns.
6. Comparison with Standard Drugs: Visualize how the current query compound compares to predefined standard drugs through regression plots.
7. Structure-Activity Relationship (SAR) Studies: Investigate the structure-activity relationship, determining the effects of different chemical structures on the designed molecule.
8. Inter-molecule Comparison: Compare the activities of different designed molecules to identify the most effective candidates.
9. SMILES Conversion: Convert chemical structures to SMILES (Simplified Molecular Input Line Entry System) format for standardized representation.
10. Molecular Weight Calculation: Compute the molecular weight of the designed molecule.
11. Atom Count Analysis: Determine the number of atoms present in the designed molecule.

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