Volume 2, Issue 4 (2016)                   Pharm Biomed Res 2016, 2(4): 22-29 | Back to browse issues page

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Gigani Y, Gupta S, Lynn A, Asotra K. Identification of BKCa channel openers by molecular field alignment and patent data-driven analysis. Pharm Biomed Res. 2016; 2 (4) :22-29
URL: http://pbr.mazums.ac.ir/article-1-140-en.html
1- School of Biosciences, Apeejay Stya University, Gurgaon, India
2- School of Pharmaceutical Sciences, Apeejay Stya University, Gurgaon, India
3- School of Computational and Integrative Sciences, Jawaharlal Nehru University, New Delhi, India
Abstract:   (4554 Views)

In this work, we present the first comprehensive molecular field analysis of patent structures on how the chemical structure of drugs impacts the biological binding. This task was formulated as searching for drug structures to reveal shared effects of substitutions across a common scaffold and the chemical features that may be responsible. We used the SureChEMBL patent database, which provides search of the patent literature using keyword-based functionality, as a query engine. The extraction of data of the BKCa channel openers and aligning them for molecular field similarity with newly designed structures did provide a probable validation method with accurate values. Therefore, in an attempt to increase the true positives, we report a procedure that functions on a multiple analyses modeled on molecular field similarity and common sub-structural search with consensus scoring and high confidence values to obtain greater accuracy during conventional virtual screening.

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Type of Study: Original Research | Subject: Medical Chemistry

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