Geometric manipulation of flexible ligands

  • Paul W. Finn
  • Dan Halperin
  • Lydia E. Kavraki
  • Jean-Claude Latombe
  • Rajeev Motwani
  • Christian Shelton
  • Suresh Venkatasubramanian
Submitted Contributions
Part of the Lecture Notes in Computer Science book series (LNCS, volume 1148)


In recent years an effort has been made to supplement traditional methods for drug discovery by computer-assisted “structure-based design.” The structure-based approach involves (among other issues) reasoning about the geometry of drug molecules (or ligands) and about the different spatial conformations that these molecules can attain. This is a preliminary report on a set of tools that we are devising to assist the chemist in the drug design process. We describe our work on the following three topics: (i) geometric data structures for representing and manipulating molecules; (ii) conformational analysis—searching for low-energy conformations; and (iii) pharmacophore identification—searching for common features among different ligands that exhibit similar activity.


Molecular Surface Conformational Search Hard Sphere Model Atom Sphere Common Substructure 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.


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Copyright information

© Springer-Verlag Berlin Heidelberg 1996

Authors and Affiliations

  • Paul W. Finn
    • 1
  • Dan Halperin
    • 2
  • Lydia E. Kavraki
    • 2
  • Jean-Claude Latombe
    • 2
  • Rajeev Motwani
    • 2
  • Christian Shelton
    • 2
  • Suresh Venkatasubramanian
    • 2
  1. 1.Pfizer Central Research, SandwichKentUK
  2. 2.Department of Computer ScienceStanford UniversityStanfordUSA

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