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Activity cliffs produced by single-atom modification of active compounds: Systematic identification and

Huabin Hu1, Jürgen Bajorath1

  • 1Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Endenicher Allee 19c, D-53115, Bonn, Germany.

European Journal of Medicinal Chemistry
|September 25, 2020
PubMed
Summary
This summary is machine-generated.

Researchers identified over 1500 subtle activity cliffs (ACs) by analyzing single-atom modifications in drug compounds. These findings offer critical structure-activity relationship (SAR) insights for optimizing drug leads and designing new medicines.

Keywords:
Active compoundsActivity cliffsActivity data analysisLead optimizationSingle-atom modificationX-ray structures

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Area of Science:

  • Medicinal Chemistry
  • Drug Discovery
  • Computational Chemistry

Background:

  • Activity cliffs (ACs) are crucial for understanding structure-activity relationships (SAR) in medicinal chemistry.
  • ACs represent structural analogs with minor modifications causing significant potency changes, highlighting key substitution sites.

Purpose of the Study:

  • To identify and analyze subtle ACs involving single-atom modifications.
  • To provide insights into lead optimization strategies like positional atom scanning and heteroatom replacement.
  • To make newly identified ACs and structural data openly accessible.

Main Methods:

  • Searched medicinal chemistry data for subtle ACs with single-atom differences.
  • Identified over 1500 ACs across various targets.
  • Retrieved X-ray structures of ligand-target complexes for a subset of ACs to analyze interactions.

Main Results:

  • Over 1500 subtle ACs, distinguished by single-atom changes, were identified.
  • X-ray crystallography data allowed examination of single-atom effects on ligand-target interactions.
  • The study highlights the importance of minimal chemical changes in drug design.

Conclusions:

  • Subtle ACs provide valuable SAR information for drug discovery.
  • These findings facilitate lead optimization through targeted modifications.
  • Open access deposition of ACs and structural data promotes further research.