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Complex molecules: do they add value?

Paul Selzer1, Hans-Jörg Roth, Peter Ertl

  • 1Information and Knowledge Management at Novartis, IK@N, InSilico Sciences, Novartis Institutes for BioMedical Research, CH-4002 Basel, Switzerland. paul.selzer@novartis.com

Current Opinion in Chemical Biology
|June 9, 2005
PubMed
Summary
This summary is machine-generated.

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Molecular complexity, measured by structural descriptors, correlates with biological activity. Highly active compounds are generally more complex, but balancing complexity is crucial to avoid pharmacokinetic issues in drug discovery.

Area of Science:

  • Medicinal Chemistry
  • Computational Chemistry
  • Drug Discovery

Background:

  • The concept of molecular complexity is of significant interest in chemistry.
  • Numerous methods exist to quantify molecular complexity, from abstract to application-specific definitions.

Purpose of the Study:

  • To evaluate connectivity and feature-based structural descriptors as measures of molecular complexity.
  • To discuss the utility of molecular complexity in supporting the drug discovery process and designing lead candidates.

Main Methods:

  • Focus on molecular complexity in relation to biological activity.
  • Evaluation of connectivity and feature-based structural descriptors.
  • Analysis of the correlation between compound complexity and activity.

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Main Results:

  • Highly active compounds are, on average, more complex than inactive compounds.
  • Increased molecular complexity can correlate positively with biological activity.

Conclusions:

  • Molecular complexity is a valuable concept for drug discovery.
  • Balancing molecular complexity with other properties, such as pharmacokinetics, is essential for successful drug design.