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Updated: Jan 19, 2026

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Essential ingredients for rational drug design.

Ashley Jarvis1, Gilles Ouvry1

  • 1Evotec (U.K.) Ltd., 114 Innovation Drive, Milton Park, Abingdon, Oxfordshire OX14 4RZ, United Kingdom.

Bioorganic & Medicinal Chemistry Letters
|September 16, 2019
PubMed
Summary

Rational drug design is advanced by understanding small molecule conformations in solid and solution states. Exploring protein-ligand interactions aids in discovering effective drug modulators.

Keywords:
CSDConformationDipole-dipole interactionDunitz interactionNMR

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Area of Science:

  • Medicinal Chemistry
  • Structural Biology
  • Computational Chemistry

Background:

  • Rational drug design (RDD) is crucial for developing new therapeutics.
  • Understanding molecular behavior is key to successful drug discovery.
  • Key factors influencing drug efficacy include molecular conformation and interactions.

Purpose of the Study:

  • To review critical aspects of rational drug design.
  • To highlight the importance of small molecule conformation in solid and solution states.
  • To emphasize the role of protein-ligand interactions in drug discovery.

Main Methods:

  • Literature review of recent studies in rational drug design.
  • Analysis of examples illustrating conformational effects on drug discovery.
  • Examination of protein-ligand complex interactions.

Main Results:

  • Conformation of small molecules in solid form impacts drug design.
  • Conformation of small molecules in solution influences their behavior.
  • Lesser-studied protein-ligand interactions are vital for discovering potent modulators.

Conclusions:

  • A comprehensive understanding of molecular conformation is essential for effective rational drug design.
  • Investigating protein-ligand interactions provides new avenues for drug discovery.
  • These factors collectively contribute to the identification of potent therapeutic agents.