Chemical space refers to the vast and theoretically infinite universe of all possible chemical compounds, including both known and hypothetical molecules. It encompasses all conceivable combinations of atoms and bonds, and can be visualized as a multi-dimensional space where each dimension represents a molecular property or structural feature. Often, subsets of chemical space are defined for practical reasons e.g. the synthetically accessible space is estimated to be 10^23 to 10^60 based on molecular size, stability, lead-like properties etc.
Importance in Computational Drug Discovery
- Molecular Diversity: Exploring chemical space broadly allows for the identification of diverse molecular structures, increasing the chances of finding novel drug candidates with unique properties.
- Lead Identification: Researchers can identify promising areas of chemical space for specific biological targets.
- Optimization: Promising areas of chemical space will include a lead compound and its many variations that may have enhanced potency, selectivity, and/or ADMET properties.
- Virtual Screening: Computational tools can screen large libraries of compounds within chemical space to identify potential ligands.
- De Novo Drug Design: De novo design directly explores chemical space for drug-like molecules with desired properties by building molecules on-the-fly, without having to screen large libraries.
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