(Q27631837)

1

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R H O'Neil

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T S Surti

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R M Stroud

Prediction of the binding sites of huperzine A in acetylcholinesterase by docking studies.

4

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publication date

May 2001

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published in

Chemistry and Biology

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volume

8

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page(s)

445-57

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issue

5

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cites work

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7 January 2021

Molecular docking to ensembles of protein structures

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7 January 2021

Molecular docking towards drug discovery

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7 January 2021

Predicting structural effects in HIV-1 protease mutant complexes with flexible ligand docking and protein side-chain optimization

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7 January 2021

Ligand docking to proteins with discrete side-chain flexibility.

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7 January 2021

A potent antitumour quinazoline inhibitor of thymidylate synthetase: Synthesis, biological properties and therapeutic results in mice

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7 January 2021

2-amino-4-oxo-5-substituted-pyrrolo[2,3-d]pyrimidines as nonclassical antifolate inhibitors of thymidylate synthase

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7 January 2021

Crystal-structure-based design and synthesis of benz[cd]indole-containing inhibitors of thymidylate synthase

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7 January 2021

The crystal structure of thymidylate synthase from Pneumocystis carinii reveals a fungal insert important for drug design

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7 January 2021

2-Thio derivatives of dUrd and 5-fluoro-dUrd and their 5'-monophosphates: synthesis, interaction with tumor thymidylate synthase, and in vitro antitumor activity.

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7 January 2021

Biochemical effects of a quinazoline inhibitor of thymidylate synthetase, N-(4-(N-(( 2-amino-4-hydroxy-6-quinazolinyl)methyl)prop-2-ynylamino) benzoyl)-L-glutamic acid (CB3717), on human lymphoblastoid cells

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7 January 2021

Benzoquinazoline inhibitors of thymidylate synthase: enzyme inhibitory activity and cytotoxicity of some sulfonamidobenzoylglutamate and related derivatives

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7 January 2021

Structure-based discovery of inhibitors of thymidylate synthase

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7 January 2021

Structure-based design of inhibitors specific for bacterial thymidylate synthase

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7 January 2021

Thymidylate synthase: structure, inhibition, and strained conformations during catalysis.

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7 January 2021

The structural mechanism for half-the-sites reactivity in an enzyme, thymidylate synthase, involves a relay of changes between subunits

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7 January 2021

Automated docking with grid-based energy evaluation

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7 January 2021

Structure, multiple site binding, and segmental accommodation in thymidylate synthase on binding dUMP and an anti-folate

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7 January 2021

The structure of glycogen phosphorylase b with an alkyldihydropyridine-dicarboxylic acid compound, a novel and potent inhibitor

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7 January 2021

Refined 1.8 A structure of human aldose reductase complexed with the potent inhibitor zopolrestat

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7 January 2021

A 'specificity' pocket inferred from the crystal structures of the complexes of aldose reductase with the pharmaceutically important inhibitors tolrestat and sorbinil

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7 January 2021

High resolution structures of HIV-1 RT from four RT-inhibitor complexes

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7 January 2021

Hydrogen Bonding, Hydrophobic Interactions, and Failure of the Rigid Receptor Hypothesis

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7 January 2021

The penultimate rotamer library

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7 January 2021

Crystallography & NMR System: A New Software Suite for Macromolecular Structure Determination

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7 January 2021

All in one: a highly detailed rotamer library improves both accuracy and speed in the modelling of sidechains by dead-end elimination

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7 January 2021

Purification and characterization of recombinant Pneumocystis carinii thymidylate synthase

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7 January 2021

A linear equation that describes the steady-state kinetics of enzymes and subcellular particles interacting with tightly bound inhibitors

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7 January 2021

The CCP4 suite: programs for protein crystallography

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7 January 2021

AMoRe: an automated package for molecular replacement

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7 January 2021

Improved methods for building protein models in electron density maps and the location of errors in these models

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7 January 2021

Molecular docking using shape descriptors

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7 January 2021