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WHAT IF: a molecular modeling and drug design program.

G Vriend1

  • 1Department of Chemistry, University of Groningen, The Netherlands.

Journal of Molecular Graphics
|March 1, 1990
PubMed
Summary
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The WHAT IF computer program offers an integrated environment for macromolecular modeling and drug design. This versatile tool simplifies the display, manipulation, and analysis of biomolecules and their interactions for researchers.

Area of Science:

  • Computational chemistry
  • Structural biology
  • Drug discovery

Background:

  • Macromolecular modeling and drug design require sophisticated computational tools.
  • Existing software may lack integration or user-friendliness for diverse tasks.

Purpose of the Study:

  • To introduce WHAT IF, a comprehensive FORTRAN 77 computer program.
  • To provide an intelligent and flexible environment for molecular analysis and visualization.

Main Methods:

  • Development of a FORTRAN 77 computer program named WHAT IF.
  • Integration of a relational protein structure database for querying.
  • Implementation of a menu-driven interface with default values for ease of use.

Main Results:

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  • WHAT IF facilitates the display, manipulation, and analysis of small molecules, proteins, and nucleic acids.
  • The program supports the study of molecular interactions and is suitable for crystallographic work.
  • It offers a user-friendly experience for novices while retaining flexibility for advanced users.

Conclusions:

  • WHAT IF provides an integrated platform for various macromolecular and drug design tasks.
  • Its ease of use and comprehensive features make it a valuable tool in structural biology and computational chemistry.
  • The program's integrated nature distinguishes it for diverse research applications.