(Q48548852)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:16374623%20AND%20SRC:MED&resulttype=core&format=json

14 January 2020

title

The effect of a tightly bound water molecule on scaffold diversity in the computer-aided de novo ligand design of CDK2 inhibitors (English)

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:16374623%20AND%20SRC:MED&resulttype=core&format=json

14 January 2020

author

Alfonso T. García-Sosa

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:16374623%20AND%20SRC:MED&resulttype=core&format=json

14 January 2020

Ricardo L Mancera

2

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:16374623%20AND%20SRC:MED&resulttype=core&format=json

14 January 2020

author name string

Alfonso T García-Sosa

1

1 reference

12 February 2018

http://europepmc.org/abstract/MED/16374623

Ricardo L Mancera

2

1 reference

12 February 2018

http://europepmc.org/abstract/MED/16374623

publication date

23 December 2005

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:16374623%20AND%20SRC:MED&resulttype=core&format=json

Journal of Molecular Modeling

14 January 2020

published in

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:16374623%20AND%20SRC:MED&resulttype=core&format=json

14 January 2020

volume

12

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:16374623%20AND%20SRC:MED&resulttype=core&format=json

14 January 2020

issue

4

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:16374623%20AND%20SRC:MED&resulttype=core&format=json

14 January 2020

page(s)

422-431

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:16374623%20AND%20SRC:MED&resulttype=core&format=json

WaterScore: a novel method for distinguishing between bound and displaceable water molecules in the crystal structure of the binding site of protein-ligand complexes

14 January 2020

cites work

1 reference

12 December 2020

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Cyclin-dependent kinase 4 inhibitors as a treatment for cancer. Part 1: identification and optimisation of substituted 4,6-bis anilino pyrimidines

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12 December 2020

Evaluation of a method for controlling molecular scaffold diversity in de novo ligand design

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Cyclin-dependent kinase 4 inhibitors as a treatment for cancer. Part 2: identification and optimisation of substituted 2,4-bis anilino pyrimidines

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A validation study on the practical use of automated de novo design.

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Probing the ATP ribose-binding domain of cyclin-dependent kinases 1 and 2 with O(6)-substituted guanine derivatives

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12 December 2020

Exploiting chemical libraries, structure, and genomics in the search for kinase inhibitors

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12 December 2020

Mass spectrometric and thermodynamic studies reveal the role of water molecules in complexes formed between SH2 domains and tyrosyl phosphopeptides

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12 December 2020

De novo ligand design with explicit water molecules: an application to bacterial neuraminidase.

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12 December 2020

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12 December 2020

Kinase inhibitors: not just for kinases anymore

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12 December 2020

Structure-based design of 2-arylamino-4-cyclohexylmethyl-5-nitroso-6-aminopyrimidine inhibitors of cyclin-dependent kinases 1 and 2

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Methodology and problems of protein-ligand docking: case study of dihydroorotate dehydrogenase, thymidine kinase, and phosphodiesterase 4.

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High-resolution crystal structures of human cyclin-dependent kinase 2 with and without ATP: bound waters and natural ligand as guides for inhibitor design

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Structural basis for specificity and potency of a flavonoid inhibitor of human CDK2, a cell cycle kinase.

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12 December 2020

A Strategy for the Incorporation of Water Molecules Present in a Ligand Binding Site into a Three-Dimensional Quantitative Structure−Activity Relationship Analysis

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12 December 2020

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12 December 2020

Active site water molecules revealed in the 2.1 A resolution structure of a site-directed mutant of isocitrate dehydrogenase

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12 December 2020

2,6,8,9-tetrasubstituted purines as new CDK1 inhibitors.

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Rational design of potent, bioavailable, nonpeptide cyclic ureas as HIV protease inhibitors

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12 December 2020

Binding mode of the 4-anilinoquinazoline class of protein kinase inhibitor: X-ray crystallographic studies of 4-anilinoquinazolines bound to cyclin-dependent kinase 2 and p38 kinase

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12 December 2020

N-(cycloalkylamino)acyl-2-aminothiazole inhibitors of cyclin-dependent kinase 2. N-[5-[[[5-(1,1-dimethylethyl)-2-oxazolyl]methyl]thio]-2-thiazolyl]-4- piperidinecarboxamide (BMS-387032), a highly efficacious and selective antitumor agent

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12 December 2020

Novel aromatic inhibitors of influenza virus neuraminidase make selective interactions with conserved residues and water molecules in the active site

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12 December 2020

Mean field analysis of FKBP12 complexes with FK506 and rapamycin: implications for a role of crystallographic water molecules in molecular recognition and specificity

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12 December 2020

A branch-and-bound method for optimal atom-type assignment in de novo ligand design.

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12 December 2020

Imidazo[1,2-a]pyridines: a potent and selective class of cyclin-dependent kinase inhibitors identified through structure-based hybridisation

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12 December 2020

The effect of tightly bound water molecules on the structural interpretation of ligand-derived pharmacophore models.

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12 December 2020

Structure of mammalian cytochrome P450 2C5 complexed with diclofenac at 2.1 A resolution: evidence for an induced fit model of substrate binding

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12 December 2020

Structure-based design of potent inhibitors of scytalone dehydratase: displacement of a water molecule from the active site

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12 December 2020

Multiple modes of ligand recognition: crystal structures of cyclin-dependent protein kinase 2 in complex with ATP and two inhibitors, olomoucine and isopentenyladenine

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12 December 2020

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

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12 December 2020

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12 December 2020

Structure-based design of cyclin-dependent kinase inhibitors

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12 December 2020

Analysis of CDK2 active-site hydration: a method to design new inhibitors

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12 December 2020