Rationalizing the chemical space of protein-protein interaction inhibitors.
Protein-protein interactions (PPIs) are one of the next major classes of therapeutic targets, although they are too intricate to tackle with standard approaches. This is due, in part, to the inadequacy of today's chemical libraries. However, the emergence of a growing number of experimentally validated inhibitors of PPIs (i-PPIs) allows drug designers to use chemoinformatics and machine learning technologies to unravel the nature of the chemical space covered by the reported compounds. Key characteristics of i-PPIs can then be revealed and highlight the importance of specific shapes and/or aromatic bonds, enabling the design of i-PPI-enriched focused libraries and, therefore, of cost-effective screening strategies.
Sperandio
Olivier
O
CDithem Platform/IGM, 27 Rue Juliette Dodu, 75010 Paris, France. olivier.sperandio@univ-paris-diderot.fr
Reynès
Christelle H
CH
Camproux
Anne-Claude
AC
Villoutreix
Bruno O
BO
D000818:Animals; D006801:Humans; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D011485:Protein Binding / Q000502:physiology; D054730:Protein Interaction Domains and Motifs / Q000502:physiology; D025941:Protein Interaction Mapping / Q000379:methods
D004364:Pharmaceutical Preparations