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Author Spotlight: Streamlining Protein Target Prediction and Validation via Molecular Docking and CETSA
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Novel Computational Approach to Predict Off-Target Interactions for Small Molecules.

Mohan S Rao1, Rishi Gupta2, Michael J Liguori1

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|March 11, 2021
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A new computational approach, Off-Target Safety Assessment (OTSA), predicts unintended drug interactions, identifying potential safety issues and drug repurposing opportunities early in development.

Keywords:
Off-targetsgene expressionmachine learningpocket searchsecondary pharmacologytoxicology

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Area of Science:

  • * Computational chemistry and cheminformatics
  • * Drug discovery and development
  • * Pharmacology and toxicology

Background:

  • * Small molecule drugs often have unintended off-target interactions, leading to toxicity.
  • * Current assays fail to detect many undesired off-target effects.
  • * Early identification of off-target interactions can reduce development attrition rates.

Purpose of the Study:

  • * To develop and evaluate a novel computational method for predicting safety-relevant, off-target drug interactions.
  • * To identify potential safety issues and drug repurposing candidates early in the drug discovery pipeline.

Main Methods:

  • * Developed the Off-Target Safety Assessment (OTSA) computational approach.
  • * Utilized a curated training set of over 1 million compounds with known in vitro activities.
  • * Predicted primary and secondary pharmacological activities for 857 diverse small molecule drugs (approved and discontinued).

Main Results:

  • * OTSA predicted 7,990 interactions for 857 drugs, averaging 9.3 interactions per drug.
  • * Accurately identified known targets for over 70% of drugs.
  • * Predicted novel off-target interactions for 51.5% of discontinued and 22% of approved drugs, suggesting repurposing potential.
  • * Identified specific physicochemical properties (MW, TPSA, clogP) associated with drug promiscuity.

Conclusions:

  • * The OTSA process demonstrates strong predictive performance for identifying off-target interactions.
  • * OTSA serves as a valuable tool for lead optimization in drug discovery.
  • * Predicted off-target interactions can offer insights into in vivo effects and facilitate drug repurposing.