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Enhancing Molecular Promiscuity Evaluation Through Assay Profiles.

Sorin Avram1, Ramona Curpan2, Alina Bora2

  • 1Department of Computational Chemistry, Institute of Chemistry Timisoara of Romanian Academy, 24 Mihai Viteazu Blvd, Timişoara, Timiş, 300223, România. sorin_avram@acad-icht.tm.edu.ro.

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Assay profiles (APs) effectively analyze small-molecule promiscuity using bioactivity data. Dominant APs reveal distinct hit rates across screening types, aiding drug discovery by differentiating drug and non-drug behavior.

Keywords:
assay profilesbig datadatabase miningmolecular promiscuitypolypharmacology

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Area of Science:

  • Computational chemistry
  • Cheminformatics
  • Drug discovery

Background:

  • Managing heterogeneous bioactivity data is crucial for assessing small-molecule promiscuity and selectivity.
  • Effective strategies are needed to aid drug discovery processes.

Purpose of the Study:

  • To evaluate the utility of assay profiles (APs) in analyzing molecular promiscuity.
  • To understand how assay characteristics influence the assessment of compound activity.

Main Methods:

  • Calculated frequency of hits (FoH) for compounds in the MLSMR library using PubChem bioactivity data.
  • Categorized compounds into 32 theoretical assay profiles (APs).
  • Compared promiscuity of drugs versus non-drugs across different assay result levels.

Main Results:

  • Identified 8 dominant APs, showing distinct hit rate patterns.
  • Compounds tested extensively (>=10 assays) and found active exhibited high hit rates (>0.93) in confirmatory assays.
  • Primary and high-throughput screening showed low hit rates (<0.11), suggesting context-dependent promiscuity.
  • Drugs generally displayed higher promiscuity than non-drugs.

Conclusions:

  • Assay profiles (APs) are valuable features for analyzing large-scale bioactivity data.
  • APs provide a robust framework for molecular promiscuity analysis.
  • Associated activity data is publicly available for further research.