scholarly journals Substructure search - Its method and problem.

1984 ◽  
Vol 26 (5) ◽  
pp. 286-293
Author(s):  
Kenji OSAKI ◽  
Tsuneyuki HIGASHI
Keyword(s):  
Substructure Search

Comparison of search techniques (printed and computerised) with specific reference to the RTECS databank

1985 ◽  
Vol 10 (2) ◽  
pp. 79-86 ◽  
Author(s):  
Anne Costigan ◽  
Frances E. Wood ◽  
David Bawden
Keyword(s):  
Computer System ◽  
Comparative Evaluation ◽  
Computer Systems ◽  
Toxic Effects ◽  
Specific Reference ◽  
Substructure Search ◽  
Search Techniques ◽  
General Relevance ◽  
Text Searching

A comparative evaluation of three implementations of a large databank, the NIOSH Registry of Toxic Effects of Chem ical Substances, has been carried out. The three implementa tions are: a printed index, a text searching computer system, and a computerised chemical databank system, with substruc ture searching facilities. Seven test queries were used, with the aim of drawing conclusions of general relevance to chemical databank searching. The computer systems were shown to have advantages over printed indexes for several of the queries, including those involving an element of browsing. Substructure search facilities were especially advantageous. Aspects of indexing of data present, and the criteria for inclusion of types of data, were also highlighted.

An Evaluation of a Substructure Search Screen System Based on Bond-Centered Fragments

1974 ◽  
Vol 14 (1) ◽  
pp. 44-48 ◽  
Author(s):  
George W. Adamson ◽  
Judith A. Bush ◽  
Alice H. W. McLure ◽  
Michael F. Lynch
Keyword(s):  
Substructure Search ◽  
Screen System

scholarly journals ChemBioServer 2.0: an advanced web server for filtering, clustering and networking of chemical compounds facilitating both drug discovery and repurposing

2020 ◽  
Vol 36 (8) ◽  
pp. 2602-2604 ◽  
Author(s):  
Evangelos Karatzas ◽  
Juan Eiros Zamora ◽  
Emmanouil Athanasiadis ◽  
Dimitris Dellis ◽  
Zoe Cournia ◽  
...  
Keyword(s):  
Drug Discovery ◽  
Perfect Match ◽  
Web Server ◽  
Drug Repurposing ◽  
Chemical Compounds ◽  
Structural Similarity ◽  
Substructure Search ◽  
Similarity Network ◽  
Compound Libraries ◽  
Network Analysis Metrics

Abstract Summary ChemBioServer 2.0 is the advanced sequel of a web server for filtering, clustering and networking of chemical compound libraries facilitating both drug discovery and repurposing. It provides researchers the ability to (i) browse and visualize compounds along with their physicochemical and toxicity properties, (ii) perform property-based filtering of compounds, (iii) explore compound libraries for lead optimization based on perfect match substructure search, (iv) re-rank virtual screening results to achieve selectivity for a protein of interest against different protein members of the same family, selecting only those compounds that score high for the protein of interest, (v) perform clustering among the compounds based on their physicochemical properties providing representative compounds for each cluster, (vi) construct and visualize a structural similarity network of compounds providing a set of network analysis metrics, (vii) combine a given set of compounds with a reference set of compounds into a single structural similarity network providing the opportunity to infer drug repurposing due to transitivity, (viii) remove compounds from a network based on their similarity with unwanted substances (e.g. failed drugs) and (ix) build custom compound mining pipelines. Availability and implementation http://chembioserver.vi-seem.eu.

Chemical Structure and Substructure Search by Set Reduction

1971 ◽  
Vol 11 (1) ◽  
pp. 47-51 ◽  
Author(s):  
Tao-Kuang Ming ◽  
Stephen J. Tauber
Keyword(s):  
Chemical Structure ◽  
Substructure Search

Substructure search systems for large chemical data bases

1990 ◽  
Vol 235 ◽  
pp. 87-92 ◽  
Author(s):  
Martin G. Hicks ◽  
Clemens Jochum ◽  
Helmut Maier
Keyword(s):  
Chemical Data ◽  
Data Bases ◽  
Substructure Search ◽  
Search Systems

scholarly journals Property Graph vs RDF Triple Store: A Comparison on Glycan Substructure Search

PLoS ONE ◽  
2015 ◽  
Vol 10 (12) ◽  
pp. e0144578 ◽  
Author(s):  
Davide Alocci ◽  
Julien Mariethoz ◽  
Oliver Horlacher ◽  
Jerven T. Bolleman ◽  
Matthew P. Campbell ◽  
...  
Keyword(s):  
Substructure Search ◽  
Triple Store

An Interactive Substructure Search System

1977 ◽  
Vol 17 (3) ◽  
pp. 157-163 ◽  
Author(s):  
R. J. Feldmann ◽  
G. W. A. Milne ◽  
S. R. Heller ◽  
A. Fein ◽  
J. A. Miller ◽  
...  
Keyword(s):  
Search System ◽  
Substructure Search

Substructure search and correlation in the management of chemical information

1973 ◽  
Vol 60 (4) ◽  
pp. 189-197 ◽  
Author(s):  
Charles E. Granito ◽  
Eugene Garfield
Keyword(s):  
Chemical Information ◽  
Substructure Search
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