Antibacterial library

ChemDiv’s library of potential antibacterial agents contains 26,000 chemically diverse compounds.

This antibacterial compound library, tailored for cutting-edge research in combating bacterial infections, stands out for its exceptional diversity and meticulously curated selection. With a diversity score of 0.82 across 5,041 screens, it showcases a robust range of chemical entities. The library includes 313 unique heterocycles, providing a wealth of structurally diverse molecules. This variety is instrumental in exploring a wide spectrum of antibacterial properties and mechanisms. More than 250 thousand chemical data entries for the small molecule compounds with confirmed activity against gram-negative bacteria were used for creation of this database.

Central to the library's design is its clustering approach, comprising 829 clusters based on Tanimoto metrics. The average similarity within each cluster is 0.6, with a minimum of three compounds per cluster. This method ensures that each cluster represents a distinct chemical theme, allowing researchers to systematically explore variations within a similar structural framework. The library's 554 signal tones further enhance its utility by enabling the identification of specific molecular interactions and activities against bacterial targets. Totally this library is based on more than 7 thousand unique structures that pre-processing procedures and analysis as well as tested in HTS platform for determination of the main mechanism of biological activity.

Built upon principles of 2D similarity and topological proximity, this library represents a strategic approach to antibacterial drug discovery. Its structure facilitates the identification of potential lead compounds by allowing researchers to navigate through closely related chemical spaces. This design is particularly beneficial for uncovering novel compounds with unique modes of action against bacterial pathogens. The library's comprehensive and well-structured composition makes it an invaluable resource for advancing the field of antibacterial drug discovery, offering new prospects in the development of effective treatments against resistant bacterial strains.