Pharmaceutical and Biomedical Research
Pharm Biomed Res
Medical Sciences
http://pbr.mazums.ac.ir
1
admin
2423-4486
2423-4494
10.29252/pbr
8888
en
jalali
1394
10
1
gregorian
2016
1
1
2
4
online
1
fulltext
fa
Identification of BKCa channel openers by molecular field alignment and patent data-driven analysis
شیمی دارویی
Medical Chemistry
پژوهشي
Original Research
<p>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 BK<sub>Ca</sub> 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.</p>
BKCa channel, molecular field alignment, sureChEMBL, chemical curation
22
29
http://pbr.mazums.ac.ir/browse.php?a_code=A-10-79-2&slc_lang=fa&sid=1
Yaseen
Gigani
10031947532846001228
10031947532846001228
Yes
School of Biosciences, Apeejay Stya University, Gurgaon, India
Swati
Gupta
10031947532846001229
10031947532846001229
No
School of Pharmaceutical Sciences, Apeejay Stya University, Gurgaon, India
Andrew
Lynn
10031947532846001230
10031947532846001230
No
School of Computational and Integrative Sciences, Jawaharlal Nehru University, New Delhi, India
Kamlesh
Asotra
10031947532846001231
10031947532846001231
No
School of Biosciences, Apeejay Stya University, Gurgaon, India