(Q53639582)

16 May 2018

title

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

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16 May 2018

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Marcel L Verdonk

1

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16 May 2018

Valerio Berdini

2

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16 May 2018

Michael J Hartshorn

3

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16 May 2018

Wijnand T M Mooij

4

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16 May 2018

Christopher W Murray

5

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16 May 2018

Richard D Taylor

6

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16 May 2018

Paul Watson

7

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16 May 2018

publication date

1 May 2004

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16 May 2018

Journal of Chemical Information and Computer Sciences

published in

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volume

44

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16 May 2018

issue

3

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16 May 2018

page(s)

793-806

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16 May 2018

How does consensus scoring work for virtual library screening? An idealized computer experiment

cites work

2 references

7 December 2024

https://opencitations.net/index/api/v1/citations/10.1021/CI010025X

7 December 2024

https://opencitations.net/index/api/v1/references/10.1021/CI034289Q

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

1 reference

7 December 2024

https://opencitations.net/index/api/v1/references/10.1021/CI034289Q

Structure-based screening of low-affinity compounds

1 reference

7 December 2024

https://opencitations.net/index/api/v1/references/10.1021/CI034289Q

Protein-based virtual screening of chemical databases. 1. Evaluation of different docking/scoring combinations

1 reference

7 December 2024

https://opencitations.net/index/api/v1/references/10.1021/CI034289Q

Improved protein-ligand docking using GOLD

1 reference

7 December 2024

https://opencitations.net/index/api/v1/references/10.1021/CI034289Q

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

1 reference

7 December 2024

https://opencitations.net/index/api/v1/references/10.1021/CI034289Q

Automatic generation of 3D-atomic coordinates for organic molecules

1 reference

7 December 2024

https://opencitations.net/index/api/v1/references/10.1021/CI034289Q

Knowledge-based scoring function to predict protein-ligand interactions

1 reference

7 December 2024

https://opencitations.net/index/api/v1/references/10.1021/CI034289Q

NMR-based screening in drug discovery

1 reference

7 December 2024

https://opencitations.net/index/api/v1/references/10.1021/CI034289Q

Consensus scoring for ligand/protein interactions

1 reference

7 December 2024

https://opencitations.net/index/api/v1/references/10.1021/CI034289Q

Structure-based design of a low molecular weight, nonphosphorus, nonpeptide, and highly selective inhibitor of protein-tyrosine phosphatase 1B

1 reference

7 December 2024

https://opencitations.net/index/api/v1/references/10.1021/CI034289Q

Analysis and optimization of structure-based virtual screening protocols. (3). New methods and old problems in scoring function design.

1 reference

7 December 2024

https://opencitations.net/index/api/v1/references/10.1021/CI034289Q

New approach to molecular docking and its application to virtual screening of chemical databases

2 references

7 December 2024

https://opencitations.net/index/api/v1/references/10.1021/CI034289Q

7 December 2024

https://opencitations.net/index/api/v1/citations/10.1021/CI990440D

Flexible docking using Tabu search and an empirical estimate of binding affinity.

1 reference

7 December 2024

https://opencitations.net/index/api/v1/references/10.1021/CI034289Q

Novel inhibitors of DNA gyrase: 3D structure based biased needle screening, hit validation by biophysical methods, and 3D guided optimization. A promising alternative to random screening

1 reference

7 December 2024

https://opencitations.net/index/api/v1/references/10.1021/CI034289Q

Detailed analysis of scoring functions for virtual screening

1 reference

7 December 2024

https://opencitations.net/index/api/v1/references/10.1021/CI034289Q

Drug-like properties and the causes of poor solubility and poor permeability

1 reference

7 December 2024

https://opencitations.net/index/api/v1/references/10.1021/CI034289Q

A fast flexible docking method using an incremental construction algorithm.

1 reference

7 December 2024

https://opencitations.net/index/api/v1/references/10.1021/CI034289Q

Analysis and optimization of structure-based virtual screening protocols. 2. Examination of docked ligand orientation sampling methodology: mapping a pharmacophore for success.

1 reference

7 December 2024

https://opencitations.net/index/api/v1/references/10.1021/CI034289Q

A review of protein-small molecule docking methods

1 reference

7 December 2024

https://opencitations.net/index/api/v1/references/10.1021/CI034289Q

Development and validation of a genetic algorithm for flexible docking

1 reference

7 December 2024

https://opencitations.net/index/api/v1/references/10.1021/CI034289Q

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

1 reference

7 December 2024

https://opencitations.net/index/api/v1/references/10.1021/CI034289Q

Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation

1 reference

7 December 2024

https://opencitations.net/index/api/v1/references/10.1021/CI034289Q

Docking into knowledge-based potential fields: a comparative evaluation of DrugScore

1 reference

7 December 2024

https://opencitations.net/index/api/v1/references/10.1021/CI034289Q

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

1 reference

7 December 2024

https://opencitations.net/index/api/v1/references/10.1021/CI034289Q

Structure-based virtual screening: an overview

1 reference

7 December 2024

https://opencitations.net/index/api/v1/references/10.1021/CI034289Q

Virtual screening to enrich hit lists from high-throughput screening: a case study on small-molecule inhibitors of angiogenin.

1 reference

7 December 2024

https://opencitations.net/index/api/v1/references/10.1021/CI034289Q

Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes

1 reference

7 December 2024

https://opencitations.net/index/api/v1/references/10.1021/CI034289Q

Consideration of molecular weight during compound selection in virtual target-based database screening

2 references

7 December 2024

https://opencitations.net/index/api/v1/references/10.1021/CI034289Q

7 December 2024

https://opencitations.net/index/api/v1/citations/10.1021/CI020055F

A new test set for validating predictions of protein-ligand interaction.

1 reference

7 December 2024

https://opencitations.net/index/api/v1/references/10.1021/CI034289Q

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

1 reference

7 December 2024

https://opencitations.net/index/api/v1/references/10.1021/CI034289Q

Kinase inhibitors and the case for CH...O hydrogen bonds in protein-ligand binding

1 reference

7 December 2024

https://opencitations.net/index/api/v1/references/10.1021/CI034289Q

Discovering novel ligands for macromolecules using X-ray crystallographic screening

1 reference

7 December 2024

https://opencitations.net/index/api/v1/references/10.1021/CI034289Q

The SHAPES strategy: an NMR-based approach for lead generation in drug discovery.

1 reference

7 December 2024

https://opencitations.net/index/api/v1/references/10.1021/CI034289Q

Further development and validation of empirical scoring functions for structure-based binding affinity prediction

1 reference

7 December 2024

https://opencitations.net/index/api/v1/references/10.1021/CI034289Q

The Protein Data Bank

1 reference

7 December 2024

https://opencitations.net/index/api/v1/references/10.1021/CI034289Q

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

1 reference

7 December 2024

https://opencitations.net/index/api/v1/references/10.1021/CI034289Q

High-throughput crystallography for lead discovery in drug design.

1 reference

7 December 2024

https://opencitations.net/index/api/v1/references/10.1021/CI034289Q

A web-based platform for virtual screening

1 reference

7 December 2024

https://opencitations.net/index/api/v1/references/10.1021/CI034289Q

Flexible docking under pharmacophore type constraints

1 reference

7 December 2024

https://opencitations.net/index/api/v1/references/10.1021/CI034289Q

Structure-based discovery and in-parallel optimization of novelcompetitive inhibitors of thymidylate synthase

1 reference

7 December 2024

https://opencitations.net/index/api/v1/references/10.1021/CI034289Q

Molecular properties that influence the oral bioavailability of drug candidates

1 reference

7 December 2024

https://opencitations.net/index/api/v1/references/10.1021/CI034289Q

Identifiers

DOI

10.1021/CI034289Q

1 reference

16 May 2018

journals/jcisd/VerdonkBHMMTW04

DBLP publication ID

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference

16 May 2018