BioProtIS: Streamlining protein-ligand interaction pipeline for analysis in genomic and transcriptomic exploration
作者：
Graziela Sória Virgens;Júlia Oliveira;Maria Izadora Oliveira Cardoso;João Alfredo Teodoro;Danilo T. Amaral*
通讯作者：
Danilo T. Amaral
作者机构：
Centro de Ciências Naturais e Humanas, Universidade Federal do ABC (UFABC), Santo André, São Paulo, Brazil
通讯机构：
Centro de Ciências Naturais e Humanas, Universidade Federal do ABC (UFABC), Santo André, São Paulo, Brazil
语种：
英文
关键词：
Inverted virtual screening,Protein-ligand interactions,Genomic exploration,Bioproduct discovery,Bioinformatics integration
期刊：
Journal of Molecular Graphics and Modelling
ISSN：
1093-3263
年：
2024
卷：
128
页码：
108721
基金类别：
FAPESP [2020/16162-3, 2020/15161-3, 2022/09910-9, 2023/06458-0
摘要：
The identification of protein-ligand interactions plays a pivotal role in elucidating biological processes and discovering potential bioproducts. Harnessing the capabilities of computational methods in drug discovery, we introduce an innovative Inverted Virtual Screening (IVS) pipeline. This pipeline Integrated molecular dynamics and docking analyses to ensure that protein structures are not only energetically favorable but also representative of stable conformations. The primary objective of this pipeline is to automate and streamline the analysis of protein-ligand interactions at both genomic and transcriptomic scales. In the contemporary post-genomic era, high-throughp...
