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Drug discovery is a multifaceted process involving extensive screening, testing, and optimization of lead compounds to identify potential new drugs for therapeutic use. It combines several approaches, including screening large numbers of natural products, chemical modification of known active molecules, identification of new drug targets, and rational design based on biological mechanisms and drug-receptor structure. These approaches are carried out in both academic research laboratories and...
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Causal inference in drug discovery and development.

Tom Michoel1, Jitao David Zhang2

  • 1Computational Biology Unit, Department of Informatics, University of Bergen, Postboks 7803, 5020 Bergen, Norway.

Drug Discovery Today
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Summary

Causal inference, a method using data and AI, can improve drug discovery by reducing bias. This article introduces causal inference and its applications in developing new medicines.

Keywords:
DAG (standing for directed acyclic graph)causal inferencecausalitydrug developmentdrug discoveryreverse translation

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Area of Science:

  • Drug discovery and development
  • Causal inference
  • Machine intelligence

Background:

  • Drug discovery fundamentally relies on establishing causality.
  • Causal inference is an emerging approach that uses data and AI to improve decision-making.
  • Current understanding and application of causal inference in drug discovery remain limited.

Purpose of the Study:

  • To provide a nontechnical introduction to causal inference.
  • To review recent applications of causal inference in drug discovery.
  • To discuss the opportunities and challenges of adopting causal inference in the pharmaceutical industry.

Main Methods:

  • Literature review of causal inference applications.
  • Conceptual explanation of causal inference principles.
  • Discussion of practical implementation in drug discovery.

Main Results:

  • Causal inference offers a framework to reduce cognitive bias in drug discovery.
  • Applications span various stages of the drug development value chain.
  • Adoption requires overcoming challenges in conceptual understanding and practical integration.

Conclusions:

  • Causal inference holds significant promise for enhancing drug discovery and development.
  • Wider adoption requires demystifying concepts and addressing implementation hurdles.
  • Integrating causal language can lead to more robust and efficient pharmaceutical innovation.