The set consists of antibacterial, antifungal and insecticide chemicals.
The general strategy of compound selection includes:
Learning. Reference set: more than 10K compounds. Focus on novel chemistry: Antibacterial, antifungal and
insecticide compounds claimed since 2011
Analysis. Clustering of reference chemical space; isosteric and bioisosteric morphing; singeltones assignment; 2D topological analysis of structures
CADD. 2D-Topological analogues; Similarity search 2D-Pharmacophore search; Expert opinion
Selection. Maximization of chemical diversity; Focus on novel chemistry; Focus on nature-like & sp3-rich chemistry
Screening. Antiparasite library of more than 25K highly diverse compounds.