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، جلد ۲، شماره ۴، صفحات ۲۲-۲۹
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| عنوان فارسی |
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| چکیده فارسی مقاله |
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| کلیدواژه‌های فارسی مقاله |
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| عنوان انگلیسی |
Identification of BKCa channel openers by molecular field alignment and patent data-driven analysis |
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| چکیده انگلیسی مقاله |
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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| کلیدواژه‌های انگلیسی مقاله |
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| نویسندگان مقاله |
| Yaseen Gigani
School of Biosciences, Apeejay Stya University, Gurgaon, India
| Swati Gupta
School of Pharmaceutical Sciences, Apeejay Stya University, Gurgaon, India
| Andrew Lynn
School of Computational and Integrative Sciences, Jawaharlal Nehru University, New Delhi, India
| Kamlesh Asotra
School of Biosciences, Apeejay Stya University, Gurgaon, India
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| نشانی اینترنتی |
http://pbr.mazums.ac.ir/browse.php?a_code=A-10-79-2&slc_lang=fa&sid=1 |
| فایل مقاله |
اشکال در دسترسی به فایل - ./files/site1/rds_journals/2742/article-2742-2202055.pdf |
| کد مقاله (doi) |
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| زبان مقاله منتشر شده |
fa |
| موضوعات مقاله منتشر شده |
شیمی دارویی |
| نوع مقاله منتشر شده |
پژوهشی |
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