Molecular Descriptors
Molecular descriptors are numerical or symbolic quantities that encode the properties of molecules. These descriptors are used to represent the molecular structure and to predict the physicochemical, biological, and toxicological properties of molecules. Molecular descriptors can be classified into different categories, such as constitutional, topological, geometrical, electrostatic, quantum-chemical, and hybrid descriptors. These descriptors are calculated from the molecular structure using various algorithms and software tools. Molecular descriptors are widely used in drug discovery, chemical informatics, and computational chemistry. They are also used in machine learning and artificial intelligence algorithms to develop predictive models for drug design and toxicity assessment.
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