Cargando…

The Light and Dark Sides of Virtual Screening: What Is There to Know?

Virtual screening consists of using computational tools to predict potentially bioactive compounds from files containing large libraries of small molecules. Virtual screening is becoming increasingly popular in the field of drug discovery as in silico techniques are continuously being developed, imp...

Descripción completa

Detalles Bibliográficos
Autores principales:	Gimeno, Aleix, Ojeda-Montes, María José, Tomás-Hernández, Sarah, Cereto-Massagué, Adrià, Beltrán-Debón, Raúl, Mulero, Miquel, Pujadas, Gerard, Garcia-Vallvé, Santiago
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2019
Materias:	Review
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6470506/ https://www.ncbi.nlm.nih.gov/pubmed/30893780 http://dx.doi.org/10.3390/ijms20061375

Ejemplares similares

Identification of Broad-Spectrum MMP Inhibitors by Virtual Screening
por: Gimeno, Aleix, et al.
Publicado: (2021)

Haste makes waste: A critical review of docking‐based virtual screening in drug repurposing for SARS‐CoV‐2 main protease (M‐pro) inhibition
por: Macip, Guillem, et al.
Publicado: (2021)

Prediction of Novel Inhibitors of the Main Protease (M-pro) of SARS-CoV-2 through Consensus Docking and Drug Reposition
por: Gimeno, Aleix, et al.
Publicado: (2020)

Anti-Inflammatory and Immunomodulatory Effects of the Grifola frondosa Natural Compound o-Orsellinaldehyde on LPS-Challenged Murine Primary Glial Cells. Roles of NF-κβ and MAPK
por: Tomas-Hernandez, Sarah, et al.
Publicado: (2021)

Identification of Novel Human Dipeptidyl Peptidase-IV Inhibitors of Natural Origin (Part I): Virtual Screening and Activity Assays
por: Guasch, Laura, et al.
Publicado: (2012)

DecoyFinder, a tool for finding decoy molecules
por: Adrià, Cereto Massagué, et al.
Publicado: (2012)

The good, the bad and the dubious: VHELIBS, a validation helper for ligands and binding sites
por: Cereto-Massagué, Adrià, et al.
Publicado: (2013)

Prediction of Recurrent Mutations in SARS-CoV-2 Using Artificial Neural Networks
por: Saldivar-Espinoza, Bryan, et al.
Publicado: (2022)

The Mutational Landscape of SARS-CoV-2
por: Saldivar-Espinoza, Bryan, et al.
Publicado: (2023)

Identification of N-Acyl Hydrazones as New Non-Zinc-Binding MMP-13 Inhibitors by Structure-Based Virtual Screening Studies and Chemical Optimization
por: Cuffaro, Doretta, et al.
Publicado: (2023)

Identification of PPARgamma Partial Agonists of Natural Origin (II): In Silico Prediction in Natural Extracts with Known Antidiabetic Activity
por: Guasch, Laura, et al.
Publicado: (2013)

Identification of Novel Human Dipeptidyl Peptidase-IV Inhibitors of Natural Origin (Part II): In Silico Prediction in Antidiabetic Extracts
por: Guasch, Laura, et al.
Publicado: (2012)

Identification of Human IKK-2 Inhibitors of Natural Origin (Part I): Modeling of the IKK-2 Kinase Domain, Virtual Screening and Activity Assays
por: Sala, Esther, et al.
Publicado: (2011)

Identification of PPARgamma Partial Agonists of Natural Origin (I): Development of a Virtual Screening Procedure and In Vitro Validation
por: Guasch, Laura, et al.
Publicado: (2012)

Resveratrol Enhances Palmitate-Induced ER Stress and Apoptosis in Cancer Cells
por: Rojas, Cristina, et al.
Publicado: (2014)

Multiomic Approach to Analyze Infant Gut Microbiota: Experimental and Analytical Method Optimization
por: Torrell, Helena, et al.
Publicado: (2021)

The “Dark Side” of Picocyanobacteria: Life as We Do Not Know It (Yet)
por: Callieri, Cristiana, et al.
Publicado: (2022)

Machine Learning-Based Retention Time Prediction of Trimethylsilyl Derivatives of Metabolites
por: de Cripan, Sara M., et al.
Publicado: (2022)

Could nucleocapsid be a next-generation COVID-19 vaccine candidate?
por: Saldivar-Espinoza, Bryan, et al.
Publicado: (2022)

Drug Potency Prediction of SARS-CoV-2 Main Protease Inhibitors Based on a Graph Generative Model
por: Fadlallah, Sarah, et al.
Publicado: (2023)

The Hidden One: What We Know About Bitter Taste Receptor 39
por: Jalševac, Florijan, et al.
Publicado: (2022)

Gut Microbiome and Small RNA Integrative-Omic Perspective of Meconium and Milk-FED Infant Stool Samples
por: Kazakova, Polina, et al.
Publicado: (2023)

The dark side
por: Petsko, Gregory A
Publicado: (2000)

Inhibition of Angiotensin-Converting Enzyme Activity by Flavonoids: Structure-Activity Relationship Studies
por: Guerrero, Ligia, et al.
Publicado: (2012)

A Review of the Current Landscape of SARS-CoV-2 Main Protease Inhibitors: Have We Hit the Bullseye Yet?
por: Macip, Guillem, et al.
Publicado: (2021)

Data on the circulating levels of endothelial microparticles are elevated in patients with bicuspid aortic valve and are related to aortic dilation
por: Alegret, Josep M., et al.
Publicado: (2016)

The dark side of the Moon
Publicado: (1998)

Dark Side of the Universe
Publicado: (2016)

In the dark on the sunny side
por: Baggett, Larry
Publicado: (2014)

The dark side of technology
por: Townsend, Peter
Publicado: (2016)

The dark side of the proton
por: McCullough, Matthew, et al.
Publicado: (2022)

The Dark Side of the Universe
por: Licia Verde
Publicado: (2008)

The Dark Side of the Universe
por: De Rújula, A.
Publicado: (2021)

The dark side of browning
por: Tamucci, Kirstin A., et al.
Publicado: (2017)

The dark side of the esophagus
por: Martins, Daniela, et al.
Publicado: (2021)

The dark side of immunotherapy
por: Okwundu, Nwanneka, et al.
Publicado: (2021)

The dark sides of AI
por: Cheng, Xusen, et al.
Publicado: (2022)

Technostress Dark Side of Technology in the Workplace: A Scientometric Analysis
por: Bondanini, Giorgia, et al.
Publicado: (2020)

Dark side of the universe: dark matter, dark energy, and the fate of the cosmos
por: Nicolson, Iain
Publicado: (2007)

The Dark Side of the Universe: Dark Matter and Dark Energy (1/4)
por: Turner, Michael
Publicado: (2010)

Cannot write session to /tmp/vufind_sessions/sess_b87n61ik02cke83e6gepfle6vg