Cavity search: An algorithm for the isolation and display of cavity-like binding regions

Chris M.W. Ho; Garland R. Marshall

doi:10.1007/BF00117400

Cavity search: An algorithm for the isolation and display of cavity-like binding regions

Chris M.W. Ho
, Garland R. Marshall

Research output: Contribution to journal › Article › peer-review

102 Scopus citations

Abstract

A set of algorithms designed to enhance the display of protein binding cavities is presented. These algorithms, collectively entitled CAVITY SEARCH, allow the user to isolate and fully define the extent of a particular cavity. Solid modeling techniques are employed to produce a detailed cast of the active site region, which can then be color-coded to show electrostatic and steric interactions between the protein cavity and a bound ligand.

Original language	English
Pages (from-to)	337-354
Number of pages	18
Journal	Journal of Computer-Aided Molecular Design
Volume	4
Issue number	4
DOIs	https://doi.org/10.1007/BF00117400
State	Published - Dec 1990

Keywords

Cavity search
Ligand-receptor interaction
Molecular graphics
Receptor mapping
Solid modeling

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10.1007/BF00117400

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title = "Cavity search: An algorithm for the isolation and display of cavity-like binding regions",

abstract = "A set of algorithms designed to enhance the display of protein binding cavities is presented. These algorithms, collectively entitled CAVITY SEARCH, allow the user to isolate and fully define the extent of a particular cavity. Solid modeling techniques are employed to produce a detailed cast of the active site region, which can then be color-coded to show electrostatic and steric interactions between the protein cavity and a bound ligand.",

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year = "1990",

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AU - Ho, Chris M.W.

AU - Marshall, Garland R.

PY - 1990/12

Y1 - 1990/12

N2 - A set of algorithms designed to enhance the display of protein binding cavities is presented. These algorithms, collectively entitled CAVITY SEARCH, allow the user to isolate and fully define the extent of a particular cavity. Solid modeling techniques are employed to produce a detailed cast of the active site region, which can then be color-coded to show electrostatic and steric interactions between the protein cavity and a bound ligand.

AB - A set of algorithms designed to enhance the display of protein binding cavities is presented. These algorithms, collectively entitled CAVITY SEARCH, allow the user to isolate and fully define the extent of a particular cavity. Solid modeling techniques are employed to produce a detailed cast of the active site region, which can then be color-coded to show electrostatic and steric interactions between the protein cavity and a bound ligand.

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KW - Ligand-receptor interaction

KW - Molecular graphics

KW - Receptor mapping

KW - Solid modeling

UR - https://www.scopus.com/pages/publications/0025656474

U2 - 10.1007/BF00117400

DO - 10.1007/BF00117400

M3 - Article

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AN - SCOPUS:0025656474

SN - 0920-654X

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JO - Journal of Computer-Aided Molecular Design

JF - Journal of Computer-Aided Molecular Design

IS - 4

ER -

Cavity search: An algorithm for the isolation and display of cavity-like binding regions

Abstract

Keywords

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