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Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
Published on: February 15, 2016
Three-dimensional hydrogen-bond geometry and probability information from a crystal survey
Journal of Computer-Aided Molecular Design
|December 1, 1996
Summary
This study provides 3D hydrogen bond data from crystal surveys, crucial for drug design. These insights help predict ligand-receptor interactions and guide molecular similarity and database searching.
Area of Science:
- Structural chemistry
- Computational chemistry
- Medicinal chemistry
Background:
- Existing crystal surveys offer limited 1D hydrogen bond data.
- 1D data is insufficient for modeling ligand-receptor interactions.
Purpose of the Study:
- To generate comprehensive 3D hydrogen bond data for drug design.
- To derive geometric criteria for hydrogen-bonding groups.
- To calculate the propensity of groups to form hydrogen bonds.
Main Methods:
- Extensive crystal survey of the Cambridge Structural Database.
- Analysis of 3D distribution of complementary atoms around hydrogen-bonding groups.
- Division of space into equal volume bins to count hydrogen-bonding contacts.
Main Results:
- Derived geometric hydrogen-bond criteria for key functional groups.
- Mapped the 3D spatial distribution of hydrogen bond acceptors/donors.
- Calculated the propensity for hydrogen bond formation for various groups.
Conclusions:
- The generated 3D hydrogen bond data can predict potential ligand interaction sites.
- This data is valuable for molecular similarity studies.
- Applicable to pharmacophore searching and de novo drug design.
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