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Can I read FOUNDATION: A program to retrieve all possible structures containing a user-defined minimum number of matching query elements from three-dimensional databases on EtoBox?
FOUNDATION: A program to retrieve all possible structures containing a user-defined minimum number of matching query elements from three-dimensional databases by Chris M. W. Ho; Garland R. Marshall is a Biochemistry, Genetics and Molecular Biology article available to read on EtoBox.
What is FOUNDATION: A program to retrieve all possible structures containing a user-defined minimum number of matching query elements from three-dimensional databases about?
A program is described that searches three-dimensional, structural databases, given a user-defined query, in order to retrieve all structures that contain any combination of a user-specified minimum number of matching elements. Queries consist of three-dimensional coordinates of atoms and/or bonds. Numerous query constraints are described which allow the investigator to define the chemical nature of the desired structures as well as the environment within which these structures must reside. They include: (1) Bonded vs. isolated atom distinction; (2) Atom type designation; (3) Definition of subsets with occupancy specification (>, =, < X atoms); (4) RMS-fit; (5) Active site volume accessibility of atoms linking query elements; (6) Number, atom type, and cyclic structure constraints for atoms linking pharmacophoric elements; (7) Automatic error boundary adjustment ad infinitum constraint. To illustrate the capabilities of this program, queries based on the crystal structure of a thermolysininhibitor complex were tested against a subset of the Cambridge Crystallographic Database. Several compounds were returned which satisfied various aspects of the query, including fitting within the
Who reads FOUNDATION: A program to retrieve all possible structures containing a user-defined minimum number of matching query elements from three-dimensional databases?
It is typically read by researchers, students, and practitioners in Biochemistry, Genetics and Molecular Biology.
- Author
- Chris M. W. Ho; Garland R. Marshall
- Publisher
- Springer Netherlands; Springer-Verlag; Kluwer Academic Publishers; Springer Science and Business Media LLC (ISSN 0920-654X)
- Published
- 1993
- Language
- EN
- Field
- Biochemistry, Genetics and Molecular Biology (Physical Sciences)