Structure-based virtual screening for drug discovery: a problem-centric review (Q27022502)

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14

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1

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133-41

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https://scigraph.springernature.com/pub.10.1208/s12248-012-9322-0

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

28 September 2017

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Molecular recognition of the inhibitor AG-1343 by HIV-1 protease: conformationally flexible docking by evolutionary programming

28 September 2017

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28 September 2017

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31 May 2018

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31 May 2018

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31 May 2018

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31 May 2018

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31 May 2018

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What has virtual screening ever done for drug discovery?

31 May 2018

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G-protein coupled receptors virtual screening using genetic algorithm focused chemical space

28 November 2018

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AcquaAlta: a directional approach to the solvation of ligand-protein complexes.

28 November 2018

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28 November 2018

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Binding energy landscape analysis helps to discriminate true hits from high-scoring decoys in virtual screening.

28 November 2018

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Knowledge-based scoring functions in drug design. 1. Developing a target-specific method for kinase-ligand interactions.

28 November 2018

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How to choose relevant multiple receptor conformations for virtual screening: a test case of Cdk2 and normal mode analysis

28 November 2018

1 reference

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Ligand-protein cross-docking with water molecules

28 November 2018

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A structure-based virtual screening approach toward the discovery of histone deacetylase inhibitors: identification of promising zinc-chelating groups

28 November 2018

1 reference

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Automatic clustering of docking poses in virtual screening process using self-organizing map.

28 November 2018

1 reference

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Role of water in molecular docking simulations of cytochrome P450 2D6.

28 November 2018

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Identification of death-associated protein kinases inhibitors using structure-based virtual screening.

28 November 2018

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Comparative assessment of scoring functions on a diverse test set.

28 November 2018

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28 November 2018

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Four-dimensional docking: a fast and accurate account of discrete receptor flexibility in ligand docking

28 November 2018

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BALLDock/SLICK: a new method for protein-carbohydrate docking.

28 November 2018

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AIScore chemically diverse empirical scoring function employing quantum chemical binding energies of hydrogen-bonded complexes

28 November 2018

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Optimizing the signal-to-noise ratio of scoring functions for protein--ligand docking.

28 November 2018

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28 November 2018

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Novel, customizable scoring functions, parameterized using N-PLS, for structure-based drug discovery.

28 November 2018

1 reference

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General and targeted statistical potentials for protein-ligand interactions.

28 November 2018

1 reference

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An extensive test of 14 scoring functions using the PDBbind refined set of 800 protein-ligand complexes.

28 November 2018

1 reference

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Assessing scoring functions for protein-ligand interactions.

28 November 2018

1 reference

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Predicting protein-ligand binding affinities using novel geometrical descriptors and machine-learning methods.

28 November 2018

1 reference

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Comparative evaluation of 11 scoring functions for molecular docking

28 November 2018

1 reference

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

28 November 2018

1 reference

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Knowledge-based scoring function to predict protein-ligand interactions.

28 November 2018

1 reference

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

28 November 2018

1 reference

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A fast flexible docking method using an incremental construction algorithm.

28 November 2018

1 reference

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pK(a) based protonation states and microspecies for protein-ligand docking

28 November 2018

1 reference

https://pubmed.ncbi.nlm.nih.gov/22281989

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

A New Concept for Multidimensional Selection of Ligand Conformations (MultiSelect) and Multidimensional Scoring (MultiScore) of Protein−Ligand Binding Affinities

1 reference

https://pubmed.ncbi.nlm.nih.gov/22281989

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1208/S12248-012-9322-0

1 reference

Dimensions Publication ID

2568283

1047148271

0 references

2568283

1 reference

1 reference

1 reference