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CNS Compound Library

Fundamental physico-chemical features required for optimal brain exposure of successful CNS drugs have been extensively studied in an attempt to define the attributes related to their ability to penetrate the blood-brain barrier (BBB) and exhibit CNS activity. On the other hand, BBB penetration may be a liability for many of the non-CNS drug targets, and a clear understanding of the physicochemical and structural differences between CNS and non-CNS drugs may assist both research areas.

Drug-Like Compound Library

Even though the chemical structures of drugs can differ greatly (in accordance with the requirement of complementary interactions to diverse target receptors), successful drugs on the market today do share certain similarities in their physicochemical properties. Perhaps the most well-known study in this area is the work of Lipinski and coworkers, who performed a statistical analysis of ~2,200 drugs from the World Drug Index. They established a set of heuristics that appears to be generally valid for the majority of the drugs considered in the study.

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).

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 physiochemical 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.