Analysis of structure-based virtual screening studies and characterization of identified active compounds (Q34212790)

31 July 2017

Analysis of structure-based virtual screening studies and characterization of identified active compounds (English)

1 reference

31 July 2017

1 reference

3

Jürgen Bajorath

1 reference

31 July 2017

2

Dagmar Stumpfe

1 reference

31 July 2017

1

Peter Ripphausen

1 reference

31 July 2017

1 April 2012

1 reference

Future Medicinal Chemistry

31 July 2017

1 reference

31 July 2017

4

1 reference

31 July 2017

603-613

1 reference

31 July 2017

5

1 reference

State-of-the-art in ligand-based virtual screening

31 July 2017

1 reference

Current trends in ligand-based virtual screening: molecular representations, data mining methods, new application areas, and performance evaluation

21 January 2018

1 reference

Structure-based virtual screening: an overview

21 January 2018

1 reference

Structure-based virtual ligand screening: recent success stories

21 January 2018

1 reference

Quo vadis, virtual screening? A comprehensive survey of prospective applications

21 January 2018

1 reference

Virtual screening and fast automated docking methods.

21 January 2018

1 reference

Molecular docking and high-throughput screening for novel inhibitors of protein tyrosine phosphatase-1B.

21 January 2018

1 reference

Discovery of novel, non-peptide HIV-1 protease inhibitors by pharmacophore searching.

21 January 2018

1 reference

Discovery of nonsteroidal 17beta-hydroxysteroid dehydrogenase 1 inhibitors by pharmacophore-based screening of virtual compound libraries

21 January 2018

1 reference

Development of a novel virtual screening cascade protocol to identify potential trypanothione reductase inhibitors

21 January 2018

1 reference

Identification and characterization of small molecule inhibitors of the calcium-dependent S100B-p53 tumor suppressor interaction.

21 January 2018

1 reference

Novel human lipoxygenase inhibitors discovered using virtual screening with homology models

21 January 2018

1 reference

Homology modeling in drug discovery: current trends and applications

21 January 2018

1 reference

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

21 January 2018

1 reference

Prediction of protein-ligand interactions. Docking and scoring: successes and gaps

21 January 2018

1 reference

Targeted scoring functions for virtual screening

21 January 2018

1 reference

Ligand efficiency indices as guideposts for drug discovery.

21 January 2018

1 reference

Ligand efficiency indices for effective drug discovery

21 January 2018

1 reference

Ligand efficiency: a useful metric for lead selection

21 January 2018

1 reference

A ‘Rule of Three’ for fragment-based lead discovery?

21 January 2018

1 reference

Discovery of potent ligands for estrogen receptor beta by structure-based virtual screening.

21 January 2018

1 reference

Docking study yields four novel inhibitors of the protooncogene Pim-1 kinase

21 January 2018

1 reference

Directed discovery of agents targeting the Met tyrosine kinase domain by virtual screening

21 January 2018

1 reference

Structure-based discovery of novel chemotypes for adenosine A(2A) receptor antagonists

21 January 2018

1 reference

Structure-based virtual screening for plant-based ERbeta-selective ligands as potential preventative therapy against age-related neurodegenerative diseases

21 January 2018

1 reference

Discovery of novel types of inhibitors of S-adenosylmethionine synthesis by virtual screening

21 January 2018

1 reference

Virtual screening, identification, and biochemical characterization of novel inhibitors of the reverse transcriptase of human immunodeficiency virus type-1.

21 January 2018

1 reference

Efficient method for high-throughput virtual screening based on flexible docking: discovery of novel acetylcholinesterase inhibitors.

21 January 2018

1 reference

Target specific virtual screening: optimization of an estrogen receptor screening platform

21 January 2018

1 reference

Structure-based discovery of A2A adenosine receptor ligands

21 January 2018

1 reference

Evaluation of 3-carboxy-4(1H)-quinolones as inhibitors of human protein kinase CK2.

21 January 2018

1 reference

Identification and validation of human DNA ligase inhibitors using computer-aided drug design

21 January 2018

1 reference

Virtual screening for submicromolar leads of tRNA-guanine transglycosylase based on a new unexpected binding mode detected by crystal structure analysis

21 January 2018

1 reference

Structure-based design of potent aromatase inhibitors by high-throughput docking

21 January 2018

1 reference

Discovery of novel GSK-3β inhibitors with potent in vitro and in vivo activities and excellent brain permeability using combined ligand- and structure-based virtual screening

21 January 2018

1 reference

Structure-based pharmacophore identification of new chemical scaffolds as non-nucleoside reverse transcriptase inhibitors

21 January 2018

1 reference

Virtual screening discovery of new acetylcholinesterase inhibitors issued from CERMN chemical library

21 January 2018

1 reference

Discovery of novel Pim-1 kinase inhibitors by a hierarchical multistage virtual screening approach based on SVM model, pharmacophore, and molecular docking

21 January 2018

1 reference

Structure-based discovery of a new class of Hsp90 inhibitors

21 January 2018

1 reference

Discovery of novel inhibitors for DHODH via virtual screening and X-ray crystallographic structures

21 January 2018

1 reference

Discovery of a potent CDK2 inhibitor with a novel binding mode, using virtual screening and initial, structure-guided lead scoping

21 January 2018

1 reference

Identification and optimisation of a series of substituted 5-(1H-pyrazol-3-yl)-thiophene-2-hydroxamic acids as potent histone deacetylase (HDAC) inhibitors

21 January 2018

1 reference

Identification of acridinyl hydrazides as potent aspartic protease inhibitors

21 January 2018

1 reference

Identification of novel monoamine oxidase B inhibitors by structure-based virtual screening

21 January 2018

1 reference

Identification and synthesis of N'-(2-oxoindolin-3-ylidene)hydrazide derivatives against c-Met kinase.

21 January 2018

1 reference

Identification of a sub-micromolar, non-peptide inhibitor of β-secretase with low neural cytotoxicity through in silico screening.

21 January 2018

1 reference

Structure-based virtual screening of Src kinase inhibitors

21 January 2018

1 reference

Chromene-3-carboxamide derivatives discovered from virtual screening as potent inhibitors of the tumour maker, AKR1B10.

21 January 2018

1 reference

Synthesis and biological testing of novel pyridoisothiazolones as histone acetyltransferase inhibitors

21 January 2018

1 reference

Structure-based virtual screening for identification of novel 11beta-HSD1 inhibitors.

21 January 2018

1 reference

A combined ligand- and structure-based virtual screening protocol identifies submicromolar PPARγ partial agonists

21 January 2018

1 reference

Extended-connectivity fingerprints

21 January 2018

1 reference

Comparison of structure- and ligand-based virtual screening protocols considering hit list complementarity and enrichment factors.

21 January 2018

1 reference

Comparison of topological, shape, and docking methods in virtual screening.

21 January 2018

1 reference

21 January 2018

The Protein Data Bank

1 reference

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

21 January 2018

1 reference

Virtual compound screening in drug discovery

21 January 2018

1 reference

Identification of Ellagic Acid as Potent Inhibitor of Protein Kinase CK2: A Successful Example of a Virtual Screening Application

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.4155/FMC.12.18

1 reference

31 July 2017

1 reference

PubMed ID

22458680