Similarity Search Techniques in Exploratory Search: A Review

Author(s):  
Mohammed Mahdi ◽  
Abdul Rahim Ahmad ◽  
Roslan Ismail
1971 ◽  
Author(s):  
James H. Banks ◽  
Jack J. Sternberg ◽  
Barry J. Cohen ◽  
C. Henry DeBow

2009 ◽  
Vol 20 (10) ◽  
pp. 2867-2884 ◽  
Author(s):  
Feng WU ◽  
Yan ZHONG ◽  
Quan-Yuan WU ◽  
Yan JIA ◽  
Shu-Qiang YANG

2020 ◽  
Vol 16 (4) ◽  
pp. 473-485
Author(s):  
David Mary Rajathei ◽  
Subbiah Parthasarathy ◽  
Samuel Selvaraj

Background: Coronary heart disease generally occurs due to cholesterol accumulation in the walls of the heart arteries. Statins are the most widely used drugs which work by inhibiting the active site of 3-Hydroxy-3-methylglutaryl-CoA reductase (HMGCR) enzyme that is responsible for cholesterol synthesis. A series of atorvastatin analogs with HMGCR inhibition activity have been synthesized experimentally which would be expensive and time-consuming. Methods: In the present study, we employed both the QSAR model and chemical similarity search for identifying novel HMGCR inhibitors for heart-related diseases. To implement this, a 2D QSAR model was developed by correlating the structural properties to their biological activity of a series of atorvastatin analogs reported as HMGCR inhibitors. Then, the chemical similarity search of atorvastatin analogs was performed by using PubChem database search. Results and Discussion: The three-descriptor model of charge (GATS1p), connectivity (SCH-7) and distance (VE1_D) of the molecules is obtained for HMGCR inhibition with the statistical values of R2= 0.67, RMSEtr= 0.33, R2 ext= 0.64 and CCCext= 0.76. The 109 novel compounds were obtained by chemical similarity search and the inhibition activities of the compounds were predicted using QSAR model, which were close in the range of experimentally observed threshold. Conclusion: The present study suggests that the QSAR model and chemical similarity search could be used in combination for identification of novel compounds with activity by in silico with less computation and effort.


1985 ◽  
Vol 10 (2) ◽  
pp. 79-86 ◽  
Author(s):  
Anne Costigan ◽  
Frances E. Wood ◽  
David Bawden

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.


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