Bioisosteres are chemical substituents or groups with similar physical or chemical properties that produce broadly similar biological effects when substituted within a compound. The concept of bioisosterism is used to modify the biological properties of a compound while retaining the desired activity. The primary goal is to enhance the pharmacokinetic and pharmacodynamic properties of a molecule, such as its bioavailability, metabolic stability, potency, and selectivity.
Importance in Computational Drug Discovery:
- Improved Drug Properties: Bioisosteric replacements can enhance the drug-like properties of a molecule, such as solubility, permeability, and stability, without significantly altering its biological activity.
- Reduced Toxicity: Substituting toxic groups with bioisosteres can reduce the toxicity of a compound, making it safer for therapeutic use.
- Patentability: Bioisosteric modifications can lead to novel compounds that may be patentable, providing intellectual property protection.
- Overcoming Resistance: In cases where drug resistance is an issue, bioisosteres can be used to develop new analogs that retain activity against resistant strains or targets.
- Structure-Activity Relationship (SAR) Studies: Bioisosteres help in understanding the SAR by systematically altering parts of the molecule and studying the effects on biological activity.
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