Literature DB >> 27808512

Screening Explorer-An Interactive Tool for the Analysis of Screening Results.

Charly Empereur-Mot1, Jean-François Zagury1, Matthieu Montes1.   

Abstract

Screening Explorer is a web-based application that allows for an intuitive evaluation of the results of screening experiments using complementary metrics in the field. The usual evaluation of screening results implies the separate generation and apprehension of the ROC, predictiveness, and enrichment curves and their global metrics. Similarly, partial metrics need to be calculated repeatedly for different fractions of a data set and there exists no handy tool that allows reading partial metrics simultaneously on different charts. For a deeper understanding of the results of screening experiments, we rendered their analysis straightforward by linking these metrics interactively in an interactive usable web-based application. We also implemented simple consensus scoring methods based on scores normalization, standardization (z-scores), and compounds ranking to evaluate the enrichments that can be expected through methods combination. Two demonstration data sets allow the users to easily apprehend the functions of this tool that can be applied to the analysis of virtual and experimental screening results. Screening Explorer is freely accessible at http://stats.drugdesign.fr .

Mesh:

Substances:

Year:  2016        PMID: 27808512     DOI: 10.1021/acs.jcim.6b00283

Source DB:  PubMed          Journal:  J Chem Inf Model        ISSN: 1549-9596            Impact factor:   4.956


  21 in total

1.  Novel and Potential Small Molecule Scaffolds as DYRK1A Inhibitors by Integrated Molecular Docking-Based Virtual Screening and Dynamics Simulation Study.

Authors:  Mir Mohammad Shahroz; Hemant Kumar Sharma; Abdulmalik S A Altamimi; Mubarak A Alamri; Abuzer Ali; Amena Ali; Safar Alqahtani; Ali Altharawi; Alhumaidi B Alabbas; Manal A Alossaimi; Yassine Riadi; Ahmad Firoz; Obaid Afzal
Journal:  Molecules       Date:  2022-02-09       Impact factor: 4.411

2.  Simulating Screening for Risk of Childhood Diabetes: The Collaborative Open Outcomes tooL (COOL).

Authors:  Mohamed Ghalwash; Eileen Koski; Riitta Veijola; Jorma Toppari; William Hagopian; Marian Rewers; Vibha Anand
Journal:  AMIA Annu Symp Proc       Date:  2022-02-21

3.  Virtual screening of natural products against 5-enolpyruvylshikimate-3-phosphate synthase using the Anagreen herbicide-like natural compound library.

Authors:  Maycon Vinicius Damasceno de Oliveira; Gilson Mateus Bittencourt Fernandes; Kauê S da Costa; Serhii Vakal; Anderson H Lima
Journal:  RSC Adv       Date:  2022-06-29       Impact factor: 4.036

4.  Identification of New Potential Inhibitors of Quorum Sensing through a Specialized Multi-Level Computational Approach.

Authors:  Fábio G Martins; André Melo; Sérgio F Sousa
Journal:  Molecules       Date:  2021-04-29       Impact factor: 4.411

5.  On the discovery of a potential survivin inhibitor combining computational tools and cytotoxicity studies.

Authors:  Patricia A Quispe; Martin J Lavecchia; Ignacio E León
Journal:  Heliyon       Date:  2019-08-10

6.  South African Abietane Diterpenoids and Their Analogs as Potential Antimalarials: Novel Insights from Hybrid Computational Approaches.

Authors:  Thommas Musyoka; Özlem Tastan Bishop
Journal:  Molecules       Date:  2019-11-07       Impact factor: 4.411

7.  Indole-Containing Phytoalexin-Based Bioisosteres as Antifungals: In Vitro and In Silico Evaluation against Fusarium oxysporum.

Authors:  Andrea Angarita-Rodríguez; Diego Quiroga; Ericsson Coy-Barrera
Journal:  Molecules       Date:  2019-12-21       Impact factor: 4.411

8.  Molecular docking studies of α-mangostin, γ-mangostin, and xanthone on peroxisome proliferator-activated receptor gamma diphenyl peptidase-4 enzyme, and aldose reductase enzyme as an antidiabetic drug candidate.

Authors:  Rifa'atul Mahmudah; I Ketut Adnyana; Elin Yulinah Sukandar
Journal:  J Adv Pharm Technol Res       Date:  2021-04-27

9.  Combined Virtual and Experimental Screening for CK1 Inhibitors Identifies a Modulator of p53 and Reveals Important Aspects of in Silico Screening Performance.

Authors:  Vassilios Myrianthopoulos; Olivier Lozach; Danae Zareifi; Leonidas Alexopoulos; Laurent Meijer; Vassilis G Gorgoulis; Emmanuel Mikros
Journal:  Int J Mol Sci       Date:  2017-10-06       Impact factor: 5.923

10.  Discrimination of Naturally-Occurring 2-Arylbenzofurans as Cyclooxygenase-2 Inhibitors: Insights into the Binding Mode and Enzymatic Inhibitory Activity.

Authors:  Ericsson Coy-Barrera
Journal:  Biomolecules       Date:  2020-01-23
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