(Q53149557)

English

Structural and chemical basis for enhanced affinity to a series of mycobacterial thymidine monophosphate kinase inhibitors: fragment-based QSAR and QM/MM docking studies.

scientific article published on 31 July 2012

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Europe PubMed Central

PubMed publication ID

11 May 2018

http://europepmc.org/abstract/MED/22846924

Structural and chemical basis for enhanced affinity to a series of mycobacterial thymidine monophosphate kinase inhibitors: fragment-based QSAR and QM/MM docking studies. (English)

1 reference

Europe PubMed Central

PubMed publication ID

11 May 2018

http://europepmc.org/abstract/MED/22846924

Carolina Horta Andrade

5

1 reference

Europe PubMed Central

PubMed publication ID

11 May 2018

http://europepmc.org/abstract/MED/22846924

object named as

Bruno J Neves

3

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Rodolpho C. Braga

object named as

Rodolpho C Braga

4

0 references

author name string

Renata V Bueno

1

1 reference

Europe PubMed Central

PubMed publication ID

11 May 2018

http://europepmc.org/abstract/MED/22846924

Ney R Toledo

2

1 reference

Europe PubMed Central

PubMed publication ID

11 May 2018

http://europepmc.org/abstract/MED/22846924

publication date

31 July 2012

1 reference

Europe PubMed Central

PubMed publication ID

11 May 2018

http://europepmc.org/abstract/MED/22846924

Journal of Molecular Modeling

1 reference

Europe PubMed Central

PubMed publication ID

11 May 2018

http://europepmc.org/abstract/MED/22846924

19

1 reference

Europe PubMed Central

PubMed publication ID

11 May 2018

http://europepmc.org/abstract/MED/22846924

1

1 reference

Europe PubMed Central

PubMed publication ID

11 May 2018

http://europepmc.org/abstract/MED/22846924

179-192

1 reference

Europe PubMed Central

PubMed publication ID

11 May 2018

http://europepmc.org/abstract/MED/22846924

Three-Dimensional Quantitative Structure-Activity Relationships for a Large Series of Potent Antitubercular Agents

1 reference

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Insights into the phosphoryltransfer mechanism of human thymidylate kinase gained from crystal structures of enzyme complexes along the reaction coordinate

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X-ray structure of TMP kinase from Mycobacterium tuberculosis complexed with TMP at 1.95 A resolution

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Rational design of 5'-thiourea-substituted alpha-thymidine analogues as thymidine monophosphate kinase inhibitors capable of inhibiting mycobacterial growth

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Discovery of bicyclic thymidine analogues as selective and high-affinity inhibitors of Mycobacterium tuberculosis thymidine monophosphate kinase

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Thymidine and thymidine-5'-O-monophosphate analogues as inhibitors of Mycobacterium tuberculosis thymidylate kinase

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Drug design and identification of potent leads against mycobacterium tuberculosis thymidine monophosphate kinase.

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3D-QSAR studies on antitubercular thymidine monophosphate kinase inhibitors based on different alignment methods

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Rational design and 3D-pharmacophore mapping of 5'-thiourea-substituted alpha-thymidine analogues as mycobacterial TMPK inhibitors

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3D-Pharmacophore mapping of thymidine-based inhibitors of TMPK as potential antituberculosis agents

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Fragment-guided approach to incorporating structural information into a CoMFA study: BACE-1 as an example

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4D-QSAR: perspectives in drug design.

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Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation

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Fragment-based QSAR: perspectives in drug design

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Importance of accurate charges in molecular docking: quantum mechanical/molecular mechanical (QM/MM) approach

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Integrated Modeling Program, Applied Chemical Theory (IMPACT)

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

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

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

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21 January 2018

Structure-aided design of inhibitors of Mycobacterium tuberculosis thymidylate kinase

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Tuberculosis-resistance, funding, and drugs

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Epik: a software program for pK( a ) prediction and protonation state generation for drug-like molecules

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Improved spectrophotometric assay of nucleoside monophosphate kinase activity using the pyruvate kinase/lactate dehydrogenase coupling system

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Identifiers

10.1007/S00894-012-1527-8

1 reference

Europe PubMed Central

PubMed publication ID

11 May 2018

http://europepmc.org/abstract/MED/22846924

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

11 May 2018

http://europepmc.org/abstract/MED/22846924

ResearchGate publication ID

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