New approach to molecular docking and its application to virtual screening of chemical databases (Q73667207)

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5 November 2019

title

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

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5 November 2019

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Baxter CA

1

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5 November 2019

Murray CW

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5 November 2019

Waszkowycz B

3

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5 November 2019

Li J

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5 November 2019

Sykes RA

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5 November 2019

Bone RG

6

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5 November 2019

Perkins TD

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5 November 2019

Wylie W

8

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5 November 2019

publication date

1 March 2000

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Journal of Chemical Information and Computer Sciences

5 November 2019

published in

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volume

40

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5 November 2019

issue

2

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5 November 2019

page(s)

254-262

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Identification of biological activity profiles using substructural analysis and genetic algorithms.

5 November 2019

cites work

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Prediction of binding constants of protein ligands: a fast method for the prioritization of hits obtained from de novo design or 3D database search programs

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FLOG: a system to select 'quasi-flexible' ligands complementary to a receptor of known three-dimensional structure

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Molecular docking towards drug discovery

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Docking small-molecule ligands into active sites

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X-ray structure of active site-inhibited clotting factor Xa. Implications for drug design and substrate recognition

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Virtual screening—an overview

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A geometric approach to macromolecule-ligand interactions

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A genetic algorithm based method for docking flexible molecules

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The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structure

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Hammerhead: fast, fully automated docking of flexible ligands to protein binding sites.

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

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

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A comparison of heuristic search algorithms for molecular docking.

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A fast flexible docking method using an incremental construction algorithm.

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Flexible Docking and Design

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Development and validation of a genetic algorithm for flexible docking

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7 December 2024

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

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Computational methods for biomolecular docking.

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

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QXP: powerful, rapid computer algorithms for structure-based drug design

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Synthesis of a Series of Potent and Orally Bioavailable Thrombin Inhibitors That Utilize 3,3-Disubstituted Propionic Acid Derivatives in the P3 Position

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7 December 2024

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Automated docking of substrates to proteins by simulated annealing

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7 December 2024

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Scoring noncovalent protein-ligand interactions: a continuous differentiable function tuned to compute binding affinities

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7 December 2024

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Distributed automated docking of flexible ligands to proteins: Parallel applications of AutoDock 2.4

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7 December 2024

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Ligand—protein docking and rational drug design

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7 December 2024

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(Z,Z)-2,7-Bis(4-amidinobenzylidene)cycloheptan-1-one: identification of a highly active inhibitor of blood coagulation factor Xa.

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7 December 2024

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Refined 2.3 A X-ray crystal structure of bovine thrombin complexes formed with the benzamidine and arginine-based thrombin inhibitors NAPAP, 4-TAPAP and MQPA. A starting point for improving antithrombotics

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7 December 2024

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

Identifiers

DOI

10.1021/CI990440D

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:10761126%20AND%20SRC:MED&resulttype=core&format=json

journals/jcisd/BaxterMWLSBPW00

5 November 2019

DBLP publication ID

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference