Structure- and ligand-based virtual screening identifies new scaffolds for inhibitors of the oncoprotein MDM2. (Q39747547)

14 September 2017

Structure- and ligand-based virtual screening identifies new scaffolds for inhibitors of the oncoprotein MDM2. (English)

1 reference

14 September 2017

1 reference

Malcolm D Walkinshaw

0 references

Douglas R Houston

1 reference

14 September 2017

Li-Hsuan Yen

series ordinal

1 reference

14 September 2017

Simon Pettit

series ordinal

1 reference

14 September 2017

language of work or name

English

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publication date

17 April 2015

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14 September 2017

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14 September 2017

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14 September 2017

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14 September 2017

e0121424

1 reference

Creative Commons Attribution 4.0 International

14 September 2017

start time

17 April 2015

1 reference

April 2022 Public Data File from Crossref

copyrighted

0 references

cites work

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Discovery of a small molecule MDM2 inhibitor (AMG 232) for treating cancer

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Discovery of RG7112: A Small-Molecule MDM2 Inhibitor in Clinical Development

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Comparative assessment of scoring functions on an updated benchmark: 2. Evaluation methods and general results

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14 September 2017

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Prospective virtual screening for novel p53-MDM2 inhibitors using ultrafast shape recognition

14 September 2017

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Diaryl- and triaryl-pyrrole derivatives: inhibitors of the MDM2-p53 and MDMX-p53 protein-protein interactions†Electronic supplementary information (ESI) available: Experimental details for compound synthesis, analytical data for all compounds and in

14 September 2017

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Discovery of RG7388, a potent and selective p53-MDM2 inhibitor in clinical development

14 September 2017

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iPPI-DB: a manually curated and interactive database of small non-peptide inhibitors of protein-protein interactions

14 September 2017

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The p53-reactivating small-molecule RITA enhances cisplatin-induced cytotoxicity and apoptosis in head and neck cancer

14 September 2017

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14 September 2017

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Computer aided diagnostic tools aim to empower rather than replace pathologists: Lessons learned from computational chess

14 September 2017

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Virtual Screening with AutoDock: Theory and Practice

14 September 2017

1 reference

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Targeting the p53 Pathway in Retinoblastoma with Subconjunctival Nutlin-3a

14 September 2017

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Isoindolinone inhibitors of the murine double minute 2 (MDM2)-p53 protein-protein interaction: structure-activity studies leading to improved potency

14 September 2017

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Restoring expression of wild-type p53 suppresses tumor growth but does not cause tumor regression in mice with a p53 missense mutation

14 September 2017

1 reference

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EDULISS: a small-molecule database with data-mining and pharmacophore searching capabilities

14 September 2017

1 reference

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Scoring functions and their evaluation methods for protein-ligand docking: recent advances and future directions.

14 September 2017

1 reference

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Rescoring ligand docking poses.

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4401541

Structure-based virtual ligand screening: recent success stories

14 September 2017

1 reference

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Therapeutic considerations for Mdm2: not just a one trick pony

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4401541

One Scaffold, Three Binding Modes: Novel and Selective Pteridine Reductase 1 Inhibitors Derived from Fragment Hits Discovered by Virtual Screening

14 September 2017

1 reference

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AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4401541

Blinded by the Light: The Growing Complexity of p53

14 September 2017

1 reference

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Docking-based virtual screening: recent developments.

14 September 2017

1 reference

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Targeting Mdm2 and Mdmx in cancer therapy: better living through medicinal chemistry?

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4401541

Small-molecule inhibitors of the MDM2-p53 protein-protein interaction to reactivate p53 function: a novel approach for cancer therapy

14 September 2017

1 reference

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Targeting the MDM2-p53 interaction for cancer therapy

14 September 2017

1 reference

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Small molecular weight protein-protein interaction antagonists: an insurmountable challenge?

14 September 2017

1 reference

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The pre-clinical development of MDM2 inhibitors in chronic lymphocytic leukemia uncovers a central role for p53 status in sensitivity to MDM2 inhibitor-mediated apoptosis.

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4401541

MS-DOCK: accurate multiple conformation generator and rigid docking protocol for multi-step virtual ligand screening

14 September 2017

1 reference

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Temporal activation of p53 by a specific MDM2 inhibitor is selectively toxic to tumors and leads to complete tumor growth inhibition

14 September 2017

1 reference

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Essential factors for successful virtual screening

14 September 2017

1 reference

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Ligand discovery and virtual screening using the program LIDAEUS.

14 September 2017

1 reference

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PDB2PQR: expanding and upgrading automated preparation of biomolecular structures for molecular simulations

14 September 2017

1 reference

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Targeting protein-protein interactions: lessons from p53/MDM2.

14 September 2017

1 reference

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A semiempirical free energy force field with charge-based desolvation

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4401541

Senescence and tumour clearance is triggered by p53 restoration in murine liver carcinomas

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4401541

Restoration of p53 function leads to tumour regression in vivo

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4401541

A consensus view of protein dynamics

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4401541

Modeling the therapeutic efficacy of p53 restoration in tumors

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4401541

Can we rationally design promiscuous drugs?

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4401541

Very fast empirical prediction and rationalization of protein pKa values

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4401541

Targeting MDM2 by the small molecule RITA: towards the development of new multi-target drugs against cancer

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4401541

Small molecule RITA binds to p53, blocks p53-HDM-2 interaction and activates p53 function in tumors.

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4401541

Pursuing the leadlikeness concept in pharmaceutical research.

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4401541

Affinity capillary electrophoresis analyses of protein-protein interactions in target-directed drug discovery

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4401541

In vivo activation of the p53 pathway by small-molecule antagonists of MDM2

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4401541

Further development and validation of empirical scoring functions for structure-based binding affinity prediction

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4401541

How does consensus scoring work for virtual library screening? An idealized computer experiment

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4401541

Molecular complexity and its impact on the probability of finding leads for drug discovery

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4401541

Regulation of p53 stability by Mdm2

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4401541

Mdm2 promotes the rapid degradation of p53

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4401541

Structure of the MDM2 oncoprotein bound to the p53 tumor suppressor transactivation domain

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4401541

Automated docking of flexible ligands: applications of AutoDock

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4401541

The mdm-2 oncogene product forms a complex with the p53 protein and inhibits p53-mediated transactivation

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4401541

The discovery of new 11beta-hydroxysteroid dehydrogenase type 1 inhibitors by common feature pharmacophore modeling and virtual screening

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4401541

Which three-dimensional characteristics make efficient inhibitors of protein-protein interactions?

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4401541

Comparative study of multimodal biometric recognition by fusion of iris and fingerprint.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4401541

Consensus docking: improving the reliability of docking in a virtual screening context

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4401541

Consensus virtual screening approaches to predict protein ligands

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4401541

Structures of low molecular weight inhibitors bound to MDMX and MDM2 reveal new approaches for p53-MDMX/MDM2 antagonist drug discovery.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4401541

How to obtain statistically converged MM/GBSA results.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4401541

Comparative assessment of scoring functions on a diverse test set.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4401541

Oncology. Recruiting the cell's own guardian for cancer therapy

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4401541

Structure-based pharmacophore design and virtual screening for novel angiotensin converting enzyme 2 inhibitors.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4401541

A QSAR model for in silico screening of MAO-A inhibitors. Prediction, synthesis, and biological assay of novel coumarins.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4401541

NMR indicates that the small molecule RITA does not block p53-MDM2 binding in vitro

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4401541

Virtual screening against metalloenzymes for inhibitors and substrates

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4401541

New inhibitors of the Tat-TAR RNA interaction found with a "fuzzy" pharmacophore model

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4401541

Consideration of molecular weight during compound selection in virtual target-based database screening

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4401541

Knowledge-based scoring function to predict protein-ligand interactions.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4401541

Structural Determination of Paraffin Boiling Points

20 August 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/25884407

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

20 years studying p53 functions in genetically engineered mice

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/25884407

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1371/JOURNAL.PONE.0121424

1 reference

14 September 2017

0 references

1 reference

14 September 2017

PubMed publication ID

25884407

1 reference