In silico virtual screening approaches for anti-viral drug discovery (Q35200578)

7 August 2017

In silico virtual screening approaches for anti-viral drug discovery (English)

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7 August 2017

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Marcel Bermudez

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Jérémie Mortier

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Jérémie Mortier

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3

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Gerhard Wolber

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Gerhard Wolber

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4

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author name string

Manuela S Murgueitio

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7 August 2017

1 January 2012

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Drug discovery today. Technologies

7 August 2017

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7 August 2017

9

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7 August 2017

e219-25

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7 August 2017

3

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Novel inhibitors of dengue virus methyltransferase: discovery by in vitro-driven virtual screening on a desktop computer grid

7 August 2017

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12 December 2020

Novel neuraminidase inhibitors: identification, biological evaluation and investigations of the binding mode

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12 December 2020

Docking studies towards exploring antiviral compounds against envelope protein of yellow fever virus

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12 December 2020

A fast flexible docking method using an incremental construction algorithm.

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12 December 2020

Discovery of a novel IKK-β inhibitor by ligand-based virtual screening techniques

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12 December 2020

The Protein Data Bank

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12 December 2020

Novel therapies for hepatitis C: insights from the structure of the virus

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12 December 2020

Identification of novel target sites and an inhibitor of the dengue virus E protein

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12 December 2020

Gaussian docking functions

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12 December 2020

Structure-based drug design to augment hit discovery

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12 December 2020

Virtual screening strategies in drug discovery

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12 December 2020

Virtual screening identification of novel severe acute respiratory syndrome 3C-like protease inhibitors and in vitro confirmation

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12 December 2020

Identification of HIV-1 reverse transcriptase dual inhibitors by a combined shape-, 2D-fingerprint- and pharmacophore-based virtual screening approach.

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12 December 2020

Emergence and pandemic potential of swine-origin H1N1 influenza virus

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12 December 2020

Virtual screening based identification of novel small-molecule inhibitors targeted to the HIV-1 capsid

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12 December 2020

Synthesis and biological assessment of novel 2-thiazolylhydrazones and computational analysis of their recognition by monoamine oxidase B.

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12 December 2020

LigandScout: 3-D pharmacophores derived from protein-bound ligands and their use as virtual screening filters

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12 December 2020

Identification of chemically diverse, novel inhibitors of 17β-hydroxysteroid dehydrogenase type 3 and 5 by pharmacophore-based virtual screening.

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12 December 2020

Development and validation of a genetic algorithm for flexible docking

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12 December 2020

Design, synthesis and biological evaluation of small molecule inhibitors of CD4-gp120 binding based on virtual screening

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12 December 2020

Inhibitors of SARS-3CLpro: virtual screening, biological evaluation, and molecular dynamics simulation studies

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12 December 2020

Pharmacophore modeling and three dimensional database searching for drug design using catalyst: recent advances

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12 December 2020

LigandFit: a novel method for the shape-directed rapid docking of ligands to protein active sites

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12 December 2020

Discovery of novel HCV polymerase inhibitors using pharmacophore-based virtual screening

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12 December 2020

A new method for induced fit docking (GENIUS) and its application to virtual screening of novel HCV NS3-4A protease inhibitors

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12 December 2020

Structure-based virtual screening, synthesis and SAR of novel inhibitors of hepatitis C virus NS5B polymerase.

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12 December 2020

Pharmacophore modeling and virtual screening for novel acidic inhibitors of microsomal prostaglandin E₂ synthase-1 (mPGES-1)

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12 December 2020

Discovery of wild-type and Y181C mutant non-nucleoside HIV-1 reverse transcriptase inhibitors using virtual screening with multiple protein structures

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12 December 2020

In silico screening of small molecule libraries using the dengue virus envelope E protein has identified compounds with antiviral activity against multiple flaviviruses.

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12 December 2020

A small-molecule dengue virus entry inhibitor

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12 December 2020

ZINC--a free database of commercially available compounds for virtual screening

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12 December 2020

Pharmacophore-based discovery of FXR agonists. Part I: Model development and experimental validation

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12 December 2020

Virtual ligand screening of the National Cancer Institute (NCI) compound library leads to the allosteric inhibitory scaffolds of the West Nile Virus NS3 proteinase

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12 December 2020

Surflex: fully automatic flexible molecular docking using a molecular similarity-based search engine

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12 December 2020

A small molecule fusion inhibitor of dengue virus

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12 December 2020

The risk of seasonal and pandemic influenza: prospects for control

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12 December 2020

Exploration of novel thiobarbituric acid-, rhodanine- and thiohydantoin-based HIV-1 integrase inhibitors

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12 December 2020

Pharmacophore-based discovery of a novel cytosolic phospholipase A(2)α inhibitor

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12 December 2020

PHASE: a novel approach to pharmacophore modeling and 3D database searching

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12 December 2020

Structure and functions of influenza virus neuraminidase

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12 December 2020

In silico screening for non-nucleoside HIV-1 reverse transcriptase inhibitors using physicochemical filters and high-throughput docking followed by in vitro evaluation.

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12 December 2020

Discovery of selective inhibitors against EBNA1 via high throughput in silico virtual screening

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12 December 2020

Discovery of novel HIV entry inhibitors for the CXCR4 receptor by prospective virtual screening.

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12 December 2020

Efficient overlay of small organic molecules using 3D pharmacophores

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12 December 2020

Pharmacophore elucidation for a new series of 2-aryl-pyrazolo-triazolo-pyrimidines as potent human A3 adenosine receptor antagonists.

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12 December 2020

Combining 3-D quantitative structure-activity relationship with ligand based and structure based alignment procedures for in silico screening of new hepatitis C virus NS5B polymerase inhibitors

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12 December 2020

Identification of RNA pseudoknot-binding ligand that inhibits the -1 ribosomal frameshifting of SARS-coronavirus by structure-based virtual screening

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12 December 2020

Efficient in silico assay of inhibitors of hepatitis C Virus RNA-dependent RNA polymerase by structure-based virtual screening and in vitro evaluation

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12 December 2020

A critical assessment of docking programs and scoring functions

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12 December 2020

Glide: a new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening

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12 December 2020

DOCK 4.0: Search strategies for automated molecular docking of flexible molecule databases

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12 December 2020

Development of anti-viral agents using molecular modeling and virtual screening techniques

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12 December 2020

10.1016/J.DDTEC.2012.07.009

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DOI

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7 August 2017

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