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Lead-Like Compound Library

The cheminformatics-driven process of choosing the appropriate leads and chemical probes is becoming important in both the industrial and academic research that continues to be focused on discovering new classes of compounds based on highthroughput screening (HTS).

Covalent Fragment Library

The major limitation in fragment-based screening is the weak binding affinity of fragment hits, which not only necessitates very sensitive biophysical detection methods but also makes progressing hits to potency difficult and expensive. In particular, it requires a large compound series with typically ambiguous structure–activity relationships, because no method to date can reliably rationalize which are the dominant interactions of the original fragment. Screening covalent fragments addresses these limitations. Covalent binders are easy to detect by mass spectrometry, because the dominant interaction is unambiguous (namely, the covalent bond), which simplifies the design of follow-up series, and because the primary hits are already potent

PPI Fragment Library

A major challenge in modern drug discovery and chemical biology is the ability to identify inhibitors of protein–protein interactions (PPIs). In recent years, fragment-based approaches targeting PPIs have emerged as a new methodology that is aimed to address this challenge. Comparative analysis of “normal” fragments with those targeting PPIs has revealed that the latter tend to be larger, be more lipophilic, and contain more polar (acid/base) functionality. These physicochemical properties correlate well with optimized PPI inhibitors and are exploited in the rational design of PPI-specific fragment libraries.

Halogen-Enriched Fragment Library

Recently, halogen bonds have gained increased recognition as a useful molecular interaction in the life sciences and drug discovery. However, despite the potential of halogen moieties to positively affect ligand binding, standard libraries for fragment-based screening display very low number of compounds containing heavy halides. Halogen-enriched fragment libraries (HEFLibs) consist of chemical probes that allow to identify halogen bonds as one of the main features of the protein-ligand binding mode. Besides that, these fragment libraries provide smart starting points for hit-to-lead evolution.

Chelator Fragment Library

The principles of metal chelation provide significant opportunities for drug design that go beyond traditional notions of chelation as metal sequestration and elimination. Exploring these other possibilities could lead to pharmacological interventions that alter the concentration, distribution, or reactivity of metals in targeted ways for therapeutic benefit. A good example is fragment-based lead design (FBLD) that has been used to identify new metal-binding groups for metalloenzyme inhibitors. This and other approaches exploit the presence of the metal ion in these enzymes for the development of synthetic small molecules with therapeutic potential.