Pesticides, cosmetics, drugs: identical and opposite influences of various molecular features as measures of endpoints similarity and dissimilarity

Mol Divers. 2021 May;25(2):1137-1144. doi: 10.1007/s11030-020-10085-3. Epub 2020 Apr 23.

Abstract

The similarity is an important category in natural sciences. A measure of similarity for a group of various biochemical endpoints is suggested. The list of examined endpoints contains (1) toxicity of pesticides towards rainbow trout; (2) human skin sensitization; (3) mutagenicity; (4) toxicity of psychotropic drugs; and (5) anti HIV activity. Further applying and evolution of the suggested approach is discussed. In particular, the conception of the similarity (dissimilarity) of endpoints can play the role of a "useful bridge" between quantitative structure property/activity relationships (QSPRs/QSARs) and read-across technique.

Keywords: Biochemical endpoints; Index of ideality of correlation; Monte Carlo method; QSAR; Similarity/dissimilarity of endpoints.

MeSH terms

  • Amines / chemistry
  • Amines / toxicity
  • Animals
  • Anti-Anxiety Agents / chemistry
  • Anti-Anxiety Agents / toxicity
  • Antidepressive Agents / chemistry
  • Antidepressive Agents / toxicity
  • Antipsychotic Agents / chemistry
  • Antipsychotic Agents / toxicity
  • Cosmetics / chemistry
  • Cosmetics / toxicity
  • HIV Protease Inhibitors / chemistry
  • HIV Protease Inhibitors / pharmacology
  • Haptens / chemistry
  • Haptens / toxicity
  • Humans
  • Lethal Dose 50
  • Local Lymph Node Assay
  • Models, Molecular*
  • Mutagens / chemistry
  • Mutagens / toxicity
  • Oncorhynchus mykiss
  • Pesticides / chemistry
  • Pesticides / toxicity
  • Phenothiazines / chemistry
  • Phenothiazines / toxicity
  • Quantitative Structure-Activity Relationship
  • Salmonella typhimurium / drug effects
  • Salmonella typhimurium / genetics

Substances

  • Amines
  • Anti-Anxiety Agents
  • Antidepressive Agents
  • Antipsychotic Agents
  • Cosmetics
  • HIV Protease Inhibitors
  • Haptens
  • Mutagens
  • Pesticides
  • Phenothiazines