PlayMolecule BindScope: large scale CNN-based virtual screening on the web

Bioinformatics
Miha SkalicG De Fabritiis

Abstract

Virtual screening pipelines are one of the most popular used tools in structure-based drug discovery, since they can can reduce both time and cost associated with experimental assays. Recent advances in deep learning methodologies have shown that these outperform classical scoring functions at discriminating binder protein-ligand complexes. Here, we present BindScope, a web application for large-scale active-inactive classification of compounds based on deep convolutional neural networks. Performance is on a pair with current state-of-the-art pipelines. Users can screen on the order of hundreds of compounds at once and interactively visualize the results. BindScope is available as part of the PlayMolecule.org web application suite. Supplementary data are available at Bioinformatics online.

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Citations

Mar 19, 2020·Briefings in Bioinformatics·Natesh SinghBruno O Villoutreix
Jan 29, 2021·PloS One·Gabriel Z EspinozaKathia M Honorio
Feb 4, 2021·Journal of Biomolecular Structure & Dynamics·Rahagir SalekeenS M Mahbubur Rahman
Feb 18, 2021·Life Science Alliance·Mengran WangSusan Dina Ghiassian
Mar 30, 2021·Expert Opinion on Drug Discovery·José Jiménez-LunaGisbert Schneider
May 1, 2021·International Journal of Molecular Sciences·Talia B KimberAndrea Volkamer
Jul 16, 2021·Journal of Computer-aided Molecular Design·Hafiz Saqib AliRichard H Henchman
Jul 24, 2021·The Journal of Physical Chemistry. B·Pushpendra Mani Mishra, Chayan Kanti Nandi
Aug 23, 2019·Molecular Pharmaceutics·Miha SkalicGianni De Fabritiis
Feb 15, 2019·Journal of Chemical Information and Modeling·Miha SkalicGianni De Fabritiis
Nov 8, 2018·Journal of Chemical Information and Modeling·Aoxiang TaoDong Xu
Feb 13, 2020·Journal of Chemical Information and Modeling·Jocelyn Sunseri, David R Koes
Sep 29, 2021·Journal of Biochemical and Molecular Toxicology·Rahagir SalekeenKazi Mohammed Didarul Islam
Jan 4, 2022·Journal of Chemical Information and Modeling·Alejandro Varela-RialGianni De Fabritiis

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