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Protein structure--based drug design

P J Whittle¹, T L Blundell

¹Pfizer Central Research, Sandwich, Kent, United Kingdom.

Annual Review of Biophysics and Biomolecular Structure

|January 1, 1994

Summary

Structure-based design is crucial for drug discovery, but traditional methods offer unique advantages. Integrating both approaches ensures novel, effective drug candidates with improved properties.

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Area of Science:

Drug Discovery and Medicinal Chemistry
Structural Biology
Pharmacology

Background:

Increasing availability of protein target structural data drives the importance of design cycles in drug discovery.
Traditional drug discovery methods, while effective, may yield leads lacking patent novelty or optimal selectivity.
Structure-based design offers advantages in identifying ligands with improved affinity and selectivity in vitro.

Purpose of the Study:

To highlight the evolving role of design cycles in modern drug discovery.
To discuss the advantages and limitations of structure-based versus traditional drug discovery methods.
To emphasize the necessity of integrating structure-based design into a multidisciplinary drug discovery process.

Main Methods:

Review of current trends and methodologies in drug discovery.
Comparative analysis of structure-based design and traditional lead identification techniques.
Discussion on the integration of various scientific disciplines in drug design.

Main Results:

Structure-based design excels in optimizing ligand affinity and selectivity.
Traditional screening methods can yield novel leads with favorable patent and pharmacokinetic profiles.
Effective drug design requires a holistic, multidisciplinary approach, integrating structural insights with in vivo considerations.

Conclusions:

Structure-based design is a powerful tool but must complement traditional methods for comprehensive drug discovery.
Leads from traditional screening can be rationally modified using structural information for enhanced properties.
Successful drug discovery necessitates collaboration among diverse scientific experts to address all aspects from target interaction to in vivo performance.

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