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Hit Identification Driven by Combining Artificial Intelligence and Computational Chemistry Methods: A PI5P4K-β Case

Lin Wei1,2, Min Xu1, Zhiqiang Liu1

  • 1Shenzhen Jingtai Technology Co., Ltd. (XtalPi), Shenzhen 518000, China.

Journal of Chemical Information and Modeling
|August 7, 2023
PubMed
Summary

Artificial intelligence-driven drug design (AIDD) accelerates hit identification. The ID4Inno platform successfully discovered and optimized potent anti-cancer compounds targeting PI5P4K-β.

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Area of Science:

  • Drug discovery and development
  • Computational chemistry
  • Artificial intelligence in medicine

Background:

  • Computer-aided drug design (CADD) and artificial intelligence-driven drug design (AIDD) are pivotal in modern drug discovery.
  • Identifying potent hit compounds against novel therapeutic targets remains a critical challenge.

Purpose of the Study:

  • To develop and validate an efficient hit identification workflow using the ID4Inno platform.
  • To demonstrate the platform's capability in discovering and optimizing novel anti-cancer drug candidates.

Main Methods:

  • Integration of artificial intelligence, high-accuracy computational chemistry, and high-performance cloud computing within the ID4Inno platform.
  • Application of the workflow for hit identification against PI5P4K-β, a novel anti-cancer target.
  • Optimization of identified hit compounds to generate diverse, active scaffolds.

Main Results:

  • Discovery of potent hit compounds against PI5P4K-β, with the best IC50 value around 0.80 μM.
  • Successful optimization leading to five distinct hit series with varying scaffolds.
  • All optimized series exhibited significant activity against the PI5P4K-β target.

Conclusions:

  • The ID4Inno platform, powered by AIDD, computational chemistry, and cloud computing, is highly effective for hit identification.
  • The developed workflow accelerates the discovery and optimization of novel anti-cancer therapeutics.
  • The study validates the potential of targeting PI5P4K-β for cancer therapy.