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Quantitative structure-activity relationship (QSAR) paradigm--Hansch era to new millennium
1Lindsley F. Kimball Research Institute of The New York Blood Center, 310 E 67(th) Street, New York, NY 10021, USA. asim_debnath@nybc.org
Quantitative structure-activity relationship (QSAR) analysis, initiated in the 1960s, quantitatively links molecular properties to biological activity. This review covers the evolution of QSAR from 2D to 3D and 4D methods.
Area of Science:
- Medicinal Chemistry
- Computational Chemistry
- Pharmacology
Background:
- Structure-activity relationship (SAR) analysis has a long history.
- Quantitative Structure-Activity Relationship (QSAR) was pioneered by Corwin Hansch in the 1960s.
- QSAR quantitatively correlates physicochemical properties of molecules with their biological activities.
Purpose of the Study:
- To review the historical evolution of Quantitative Structure-Activity Relationship (QSAR) methodologies.
- To highlight the progression from 2D QSAR to 3D QSAR and the recent addition of 4D QSAR.
Main Methods:
- Review of historical development in QSAR.
- Discussion of the conceptual advancements in QSAR dimensionality.
Main Results:
- The field of QSAR has evolved significantly since its inception.
- Newer methods have emerged, expanding the scope and predictive power of QSAR.
Conclusions:
- QSAR has progressed from 2D to 3D and now incorporates a fourth dimension (4D QSAR).
- This evolution reflects advancements in computational chemistry and our understanding of molecular interactions.
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