Structural, chemical topological, electrotopological and electronic structure hypotheses

Area of Science:

• Medicinal Chemistry
• Computational Chemistry
• Cheminformatics

Background:

• Predicting synthesized molecule properties is crucial in drug discovery.
• Traditional methods often rely on known receptor structures and energy calculations for binding affinity.
• Alternative hypotheses for molecular description are needed.

Purpose of the Study:

• To introduce and discuss various hypotheses for predicting molecular properties.
• To highlight the potential of topological descriptors as an alternative to physical variables.
• To explore the design of new compounds based on topological similarity.

Main Methods:

• Review of structural, chemical topological, electrotopological, and electronic structure hypotheses.
• Discussion of molecular simulation and energy calculations in drug-receptor interactions.
• Emphasis on the algebraic description of molecular structures using topological descriptors.

Main Results:

• Topological descriptors can describe molecular structures and physicochemical properties algebraically.
• These descriptors allow prediction of structure-related macroscopic properties.
• New compounds can be designed based on topological similarity, independent of explicit mechanisms.

Conclusions:

• Topological descriptors provide an independent and powerful approach to understanding molecular structure-property relationships.
• This approach facilitates the design of novel drug candidates by bypassing the need for detailed mechanistic information.
• The electrotopological hypothesis represents a synthesis of existing approaches, and the electronic structure hypothesis is also formulated.