(Q34364227)

1 August 2017

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title

Docking and scoring in virtual screening for drug discovery: methods and applications (English)

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1 August 2017

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4

Jürgen Bajorath

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1 August 2017

Douglas B Kitchen

1

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1 August 2017

Hélène Decornez

series ordinal

2

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1 August 2017

John R Furr

series ordinal

3

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1 August 2017

publication date

1 November 2004

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Nature Reviews Drug Discovery

1 August 2017

published in

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1 August 2017

volume

3

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1 August 2017

issue

11

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1 August 2017

page(s)

935-949

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The Protein Data Bank and the challenge of structural genomics

1 August 2017

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Kinases, Homology Models, and High Throughput Docking

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Using shape complementarity as an initial screen in designing ligands for a receptor binding site of known three-dimensional structure.

31 March 2020

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Hydration in drug design. 1. Multiple hydrogen-bonding features of water molecules in mediating protein-ligand interactions

31 March 2020

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A Common Mechanism Underlying Promiscuous Inhibitors from Virtual and High-Throughput Screening

31 March 2020

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Development of a virtual screening method for identification of "frequent hitters" in compound libraries

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

31 March 2020

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Information decay in molecular docking screens against holo, apo, and modeled conformations of enzymes

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New method for rapid characterization of molecular shapes: applications in drug design

31 March 2020

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New molecular shape descriptors: application in database screening

31 March 2020

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Shape signatures: a new approach to computer-aided ligand- and receptor-based drug design

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Docking and database screening reveal new classes of Plasmodium falciparum dihydrofolate reductase inhibitors

31 March 2020

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Identification of potent and selective small-molecule inhibitors of caspase-3 through the use of extended tethering and structure-based drug design

31 March 2020

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Structure-based design and combinatorial chemistry yield low nanomolar inhibitors of cathepsin D.

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31 March 2020

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31 March 2020

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A new method for predicting binding affinity in computer-aided drug design

31 March 2020

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Calculation of the Binding Affinity of β-Secretase Inhibitors Using the Linear Interaction Energy Method

31 March 2020

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Estimation of binding affinities for HEPT and nevirapine analogues with HIV-1 reverse transcriptase via Monte Carlo simulations

31 March 2020

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Molecular Modeling Calculations of HIV-1 Reverse Transcriptase Nonnucleoside Inhibitors: Correlation of Binding Energy with Biological Activity for Novel 2-Aryl-Substituted Benzimidazole Analogues

31 March 2020

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Validation of a model for the complex of HIV-1 reverse transcriptase with nonnucleoside inhibitor TMC125.

31 March 2020

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Prediction of activity for nonnucleoside inhibitors with HIV-1 reverse transcriptase based on Monte Carlo simulations

31 March 2020

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Analyses of activity for factor Xa inhibitors based on Monte Carlo simulations

31 March 2020

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Prediction of ligand binding affinity and orientation of xenoestrogens to the estrogen receptor by molecular dynamics simulations and the linear interaction energy method.

31 March 2020

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31 March 2020

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31 March 2020

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31 March 2020

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31 March 2020

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A Virtual Screening Approach Applied to the Search for Trypanothione Reductase Inhibitors

31 March 2020

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31 March 2020

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Virtual screening with flexible docking and COMBINE-based models. Application to a series of factor Xa inhibitors

31 March 2020

1 reference

Concise review of the cytochrome P450s and their roles in toxicology

31 March 2020

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Novel approach to predicting P450-mediated drug metabolism: development of a combined protein and pharmacophore model for CYP2D6

31 March 2020

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A novel approach to predicting P450 mediated drug metabolism. CYP2D6 catalyzed N-dealkylation reactions and qualitative metabolite predictions using a combined protein and pharmacophore model for CYP2D6

31 March 2020

1 reference

Development of a combined protein and pharmacophore model for cytochrome P450 2C9.

31 March 2020

1 reference

Construction and Assessment of Models of CYP2E1: Predictions of Metabolism from Docking, Molecular Dynamics, and Density Functional Theoretical Calculations

31 March 2020

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31 March 2020

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31 March 2020

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31 March 2020

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31 March 2020

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Virtual screening of combinatorial libraries across a gene family: in search of inhibitors of Giardia lamblia guanine phosphoribosyltransferase

31 March 2020

1 reference

Protein ligand docking based on empirical method for binding affinity estimation

31 March 2020

1 reference

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

31 March 2020

1 reference

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

31 March 2020

1 reference

Identification of a novel class of inhibitor of human and Escherichia coli thymidine phosphorylase by in silico screening.

31 March 2020

1 reference

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

31 March 2020

1 reference

In silico and NMR identification of inhibitors of the IGF-I and IGF-binding protein-5 interaction

31 March 2020

1 reference

Discovery of a potent and selective protein kinase CK2 inhibitor by high-throughput docking

31 March 2020

1 reference

Discovery of small-molecule inhibitors of Bcl-2 through structure-based computer screening

31 March 2020

1 reference

ADMET in silico modelling: towards prediction paradise?

31 March 2020

1 reference

inferred from DOI database lookup

7 January 2021

based on heuristic

Identifiers

DOI

10.1038/NRD1549

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1 August 2017

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