کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
4752588 1416277 2017 24 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Research ArticleVirtual screening and repositioning of inconclusive molecules of beta-lactamase Bioassays-A data mining approach
ترجمه فارسی عنوان
تحقیق مقاله بررسی غربالگری و تغییر مکان مولکول های غیرقابل تحلیلی از روش های داده کاوی بتاالکتاماز
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی بیو مهندسی (مهندسی زیستی)
چکیده انگلیسی


- Alternate virtual screening method adopted for screening out of inconclusive bioassay molecule.
- Artificial Neural Network based innovative ligand based screening method adopted for prioritization.
- Inconclusive molecules are repositioned for downstream drug discovery activities.
- SOM maps adopted for partitioning the Inconclusive data into active or inactive datasets.

This study focuses on the best possible way forward in utilizing inconclusive molecules of PubChem bioassays AID 1332, AID 434987 and AID 434955, which are related to beta-lactamase inhibitors of Mycobacterium tuberculosis (Mtb). The inadequacy in the experimental methods that were observed during the invitro screening resulted in an inconclusive dataset. This could be due to certain moieties present within the molecules. In order to reconsider such molecules, insilico methods can be suggested in place of invitro methods For instance, datamining and medicinal chemistrymethods: have been adopted to prioritise the inconclusive dataset into active or inactive molecules. These include the Random Forest algorithm for dataminning, Lilly MedChem rules for virtually screening out the promiscuity, and Self Organizing Maps (SOM) for clustering the active molecules and enlisting them for repositioning through the use of artificial neural networks. These repositioned molecules could then be prioritized for downstream drug discovery analysis.

90

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Biology and Chemistry - Volume 70, October 2017, Pages 65-88
نویسندگان
, , , , , , ,