(Q51703673)

10 April 2018

title

Chemical space sampling by different scoring functions and crystal structures. (English)

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10 April 2018

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Natasja Brooijmans

1

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10 April 2018

Christine Humblet

series ordinal

2

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10 April 2018

publication date

18 April 2010

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10 April 2018

Journal of Computer - Aided Molecular Design

published in

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10 April 2018

volume

24

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10 April 2018

issue

5

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10 April 2018

page(s)

433-447

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10 April 2018

Impact of scoring functions on enrichment in docking-based virtual screening: an application study on renin inhibitors.

cites work

1 reference

Crossref

https://api.crossref.org/works/10.1007%2FS10822-010-9356-2

Virtual screening using protein-ligand docking: avoiding artificial enrichment.

21 January 2018

1 reference

Crossref

https://api.crossref.org/works/10.1007%2FS10822-010-9356-2

Discovery of kinase inhibitors by high-throughput docking and scoring based on a transferable linear interaction energy model

21 January 2018

1 reference

12 December 2020

High-throughput docking as a source of novel drug leads

1 reference

12 December 2020

Extra precision glide: docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes

1 reference

12 December 2020

Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy

1 reference

12 December 2020

Soft docking and multiple receptor conformations in virtual screening

1 reference

12 December 2020

Retrospective docking study of PDE4B ligands and an analysis of the behavior of selected scoring functions

1 reference

12 December 2020

Validation and use of the MM-PBSA approach for drug discovery

1 reference

12 December 2020

Molecular recognition and docking algorithms

1 reference

12 December 2020

Identification of chemically diverse Chk1 inhibitors by receptor-based virtual screening.

1 reference

12 December 2020

HIV-reverse transcriptase inhibition: inclusion of ligand-induced fit by cross-docking studies

1 reference

12 December 2020

Virtual screening for inhibitors of human aldose reductase.

1 reference

12 December 2020

Testing a flexible-receptor docking algorithm in a model binding site

1 reference

12 December 2020

Lessons in molecular recognition. 2. Assessing and improving cross-docking accuracy.

1 reference

12 December 2020

Consensus scoring: A method for obtaining improved hit rates from docking databases of three-dimensional structures into proteins.

1 reference

12 December 2020

Molecular dynamics and free energy analyses of cathepsin D-inhibitor interactions: insight into structure-based ligand design

1 reference

12 December 2020

Generalized born models of macromolecular solvation effects

1 reference

12 December 2020

Structure-based discovery of inhibitors of the YycG histidine kinase: new chemical leads to combat Staphylococcus epidermidis infections

1 reference

12 December 2020

Role of binding entropy in the refinement of protein-ligand docking predictions: analysis based on the use of 11 scoring functions

1 reference

12 December 2020

Jadomycin B, an Aurora-B kinase inhibitor discovered through virtual screening

1 reference

12 December 2020

Identification of BRAF inhibitors through in silico screening

1 reference

12 December 2020

Evaluation of library ranking efficacy in virtual screening

1 reference

12 December 2020

Ligand docking to proteins with discrete side-chain flexibility.

1 reference

12 December 2020

Unveiling the full potential of flexible receptor docking using multiple crystallographic structures

1 reference

12 December 2020

Identification of novel protein kinase CK1 delta (CK1delta) inhibitors through structure-based virtual screening

1 reference

12 December 2020

Identification of novel extracellular signal-regulated kinase docking domain inhibitors.

1 reference

12 December 2020

Development and validation of a genetic algorithm for flexible docking

1 reference

12 December 2020

Virtual screening for kinase targets

1 reference

12 December 2020

Frontal affinity chromatography with MS detection of EphB2 tyrosine kinase receptor. 2. Identification of small-molecule inhibitors via coupling with virtual screening

1 reference

12 December 2020

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

1 reference

12 December 2020

Structure-based prediction of Mycobacterium tuberculosis shikimate kinase inhibitors by high-throughput virtual screening

1 reference

12 December 2020

Reconciling the magnitude of the microscopic and macroscopic hydrophobic effects

1 reference

12 December 2020

MM-GB/SA rescoring of docking poses in structure-based lead optimization.

1 reference

12 December 2020

On the calculation of electrostatic interactions in proteins.

1 reference

12 December 2020

A critical assessment of docking programs and scoring functions

1 reference

12 December 2020

Design, synthesis and antitumor evaluation of a new series of N-substituted-thiourea derivatives

1 reference

12 December 2020

Calculation of the electric potential in the active site cleft due to alpha-helix dipoles

1 reference

12 December 2020

Sensitivity of molecular docking to induced fit effects in influenza virus neuraminidase.

1 reference

12 December 2020

Consensus scoring for protein-ligand interactions

1 reference

12 December 2020

Side-chain flexibility in protein-ligand binding: the minimal rotation hypothesis

1 reference

12 December 2020

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

1 reference

12 December 2020

Identification of a lead small-molecule inhibitor of the Aurora kinases using a structure-assisted, fragment-based approach

1 reference

12 December 2020

PI3Kgamma inhibition: towards an 'aspirin of the 21st century'?

1 reference

12 December 2020

A detailed comparison of current docking and scoring methods on systems of pharmaceutical relevance

1 reference

12 December 2020

Identification of novel inhibitors of extracellular signal-regulated kinase 2 based on the structure-based virtual screening

1 reference

12 December 2020

Evaluation of the FLEXX incremental construction algorithm for protein-ligand docking

1 reference

12 December 2020

Exploring the conformational space of protein side chains using dead-end elimination and the A* algorithm

1 reference

12 December 2020

Identification of novel inhibitors of BCR-ABL tyrosine kinase via virtual screening

1 reference

12 December 2020

Effects of protein conformation in docking: improved pose prediction through protein pocket adaptation

1 reference

12 December 2020

Protein-ligand docking accounting for receptor side chain and global flexibility in normal modes: evaluation on kinase inhibitor cross docking

1 reference

12 December 2020

Improved protein-ligand docking using GOLD

1 reference

12 December 2020

Investigation of MM-PBSA rescoring of docking poses

1 reference

12 December 2020

In silico identification of novel EGFR inhibitors with antiproliferative activity against cancer cells

1 reference

12 December 2020

Multiple protein structures and multiple ligands: effects on the apparent goodness of virtual screening results

1 reference

12 December 2020

FlexE: efficient molecular docking considering protein structure variations.

1 reference

12 December 2020

Using buriedness to improve discrimination between actives and inactives in docking

1 reference

12 December 2020

Cross-docking of inhibitors into CDK2 structures. 1.

1 reference

12 December 2020

Novel statistical-thermodynamic methods to predict protein-ligand binding positions using probability distribution functions

1 reference

12 December 2020

Diverse, high-quality test set for the validation of protein-ligand docking performance.

1 reference

12 December 2020

Comparison of automated docking programs as virtual screening tools

1 reference

12 December 2020

Virtual fragment screening: an exploration of various docking and scoring protocols for fragments using Glide

1 reference

12 December 2020

Lessons in molecular recognition: the effects of ligand and protein flexibility on molecular docking accuracy.

1 reference

12 December 2020

Virtual ligand screening: strategies, perspectives and limitations

1 reference

12 December 2020

Automated docking to multiple target structures: incorporation of protein mobility and structural water heterogeneity in AutoDock

1 reference

12 December 2020

Molecular docking to ensembles of protein structures

1 reference

12 December 2020

The sensitivity of the results of molecular docking to induced fit effects: application to thrombin, thermolysin and neuraminidase

1 reference

12 December 2020

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

1 reference

12 December 2020

IKKbeta inhibitors identification part I: homology model assisted structure based virtual screening

1 reference

12 December 2020

Comprehensive Mechanistic Analysis of Hits from High-Throughput and Docking Screens against β-Lactamase

1 reference

12 December 2020

Detailed analysis of scoring functions for virtual screening

1 reference

12 December 2020

Recommendations for evaluation of computational methods

1 reference

12 December 2020

Targeting plague virulence factors: a combined machine learning method and multiple conformational virtual screening for the discovery of Yersinia protein kinase A inhibitors

1 reference

12 December 2020

Comparison of several molecular docking programs: pose prediction and virtual screening accuracy.

1 reference

12 December 2020

Protein flexibility in ligand docking and virtual screening to protein kinases.

1 reference

12 December 2020

Testing assumptions and hypotheses for rescoring success in protein-ligand docking

1 reference

12 December 2020

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

1 reference

12 December 2020

10.1007/S10822-010-9356-2

Identifiers

DOI

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10 April 2018

journals/jcamd/BrooijmansH10

DBLP publication ID

1 reference

DBLP Dataset 2021-01-02

release_7gt25y2h6nbd7nsql2osexathi

28 January 2021

Fatcat ID

1 reference

Fatcat

https://api.fatcat.wiki/v0/release/7gt25y2h6nbd7nsql2osexathi

24 November 2022

mapped directly with Wikidata item

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10 April 2018