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3DFS: A New 3D Flexible Searching System for Use in Drug Design
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Section:Abstract
This paper describes a new 3D flexible searching system 3DFS which supports two types of query definitions: simple atom-based definition and generalized function-based definition. The simple and practical definitions of hydrogen bond acceptors/donors, charge centers, aromatic ring centers, and a rapid hydrophobe recognition algorithm are described in detail. 3DFS adopts a four-step searching strategy: a rapid ID screening, an exact 2D substructure searching using the GMA algorithm, a rigid 3D searching, and a conformationally flexible 3D searching using POWELL method. The utility of 3DFS is illustrated by several typical searching examples.
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This article has been cited by 6 ACS Journal articles (5 most recent appear below).
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LeadScope: Software for Exploring Large Sets of Screening Data
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Toward General Methods of Targeted Library Design: Topomer Shape Similarity Searching with Diverse Structures as Queries
Katherine M. Andrews and Richard D. CramerJournal of Medicinal Chemistry2000 43 (9), 1723-1740Toward General Methods of Targeted Library Design: Topomer Shape Similarity Searching with Diverse Structures as Queries
Katherine M. Andrews and Richard D. CramerJournal of Medicinal Chemistry2000 43 (9), 1723-1740A promising strategy for selecting synthetic targets is similarity-based searching of very large virtual libraries, which comprise all structures accessible by linking two or three commercially available building blocks with combinatorial syntheses. To ...
Fast Similarity Search in Three-Dimensional Structure Databases
Xiong Wang and Jason T. L. WangJournal of Chemical Information and Computer Sciences2000 40 (2), 442-451Fast Similarity Search in Three-Dimensional Structure Databases
Xiong Wang and Jason T. L. WangJournal of Chemical Information and Computer Sciences2000 40 (2), 442-451Given a database
of three-dimensional (3D) molecular structures and a target molecule Q, the similarity search problem is to find the molecules O in
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History
- Published In Issue January 19, 1998
- Received August 30, 1997
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