(Q37659834)

21 August 2017

Identifying the macromolecular targets of de novo-designed chemical entities through self-organizing map consensus (English)

1 reference

21 August 2017

1 reference

1 reference

1 reference

Daniel Reker

1

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Tiago Rodrigues

object named as

Tiago Rodrigues

series ordinal

2

0 references

Gisbert Schneider

series ordinal

4

object named as

Gisbert Schneider

1 reference

21 August 2017

3

Petra Schneider

1 reference

PMC publication ID

3964060

21 August 2017

language of work or name

English

0 references

publication date

3 March 2014

1 reference

21 August 2017

6

1 reference

Proceedings of the National Academy of Sciences of the United States of America

inferred from page(s)

published in

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21 August 2017

111

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21 August 2017

11

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21 August 2017

4067-4072

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Chemically Advanced Template Search (CATS) for Scaffold-Hopping and Prospective Target Prediction for 'Orphan' Molecules

21 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3964060

Morphobase, an encyclopedic cell morphology database, and its use for drug target identification.

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3964060

Automated design of ligands to polypharmacological profiles.

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3964060

The RCSB Protein Data Bank: new resources for research and education

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3964060

Assessing drug target association using semantic linked data

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3964060

Large-scale prediction and testing of drug activity on side-effect targets

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3964060

DOGS: reaction-driven de novo design of bioactive compounds

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3964060

Established and emerging trends in computational drug discovery in the structural genomics era

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3964060

Predicting drug side-effects by chemical systems biology

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3964060

Distance phenomena in high-dimensional chemical descriptor spaces: consequences for similarity-based approaches

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3964060

Self-organizing maps in drug discovery: compound library design, scaffold-hopping, repurposing

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3964060

SuperPred: drug classification and target prediction

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3964060

Clustal W and Clustal X version 2.0

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3964060

Roles and regulation of the cardiac sodium channel Na v 1.5: recent insights from experimental studies.

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3964060

Relating protein pharmacology by ligand chemistry

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3964060

How many drug targets are there?

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3964060

Global mapping of pharmacological space

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3964060

Can we rationally design promiscuous drugs?

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3964060

Kinin receptors in pain and inflammation

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3964060

"Scaffold-Hopping" by Topological Pharmacophore Search: A Contribution to Virtual Screening

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3964060

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3964060

Self-organizing molecular fingerprints: a ligand-based view on drug-like chemical space and off-target prediction

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3964060

Fenofibrate inhibits intestinal Cl- secretion by blocking basolateral KCNQ1 K+ channels

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3964060

The properties of known drugs. 1. Molecular frameworks

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3964060

2,3-Diaminopyridine as a platform for designing structurally unique nonpeptide bradykinin B1 receptor antagonists

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3964060

De novo design - hop(p)ing against hope

25 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3964060

Steering target selectivity and potency by fragment-based de novo drug design

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3964060

Drugs by numbers: reaction-driven de novo design of potent and selective anticancer leads

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3964060

Identification of pim kinases as novel targets for PJ34 with confounding effects in PARP biology.

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3964060

Coronary vasomotor response to the selective B1-kinin-receptor agonist Des-Arg9-bradykinin in humans.

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3964060

Effectors of HIV-1 protease peptidolytic activity

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3964060

Consensus scoring: A method for obtaining improved hit rates from docking databases of three-dimensional structures into proteins.

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3964060

Artificial neural networks for computer-based molecular design.

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3964060

PASS: prediction of activity spectra for biologically active substances

1 September 2018

1 reference

Crossref

https://api.crossref.org/works/10.1073%2FPNAS.1320001111

Best Practices for QSAR Model Development, Validation, and Exploitation

21 January 2018

1 reference

Crossref

https://api.crossref.org/works/10.1073%2FPNAS.1320001111

A direct approach to false discovery rates

21 January 2018

1 reference

Crossref

https://api.crossref.org/works/10.1073%2FPNAS.1320001111

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1320001111

Fenofibrate lowers blood pressure in two genetic models of hypertension

21 January 2018

1 reference

12 December 2020

Effects of Fenofibrate on Cardiac Remodeling in Aldosterone-Induced Hypertension

1 reference

12 December 2020

A collection of robust organic synthesis reactions for in silico molecule design

1 reference

12 December 2020

Drug discovery in the next decade: innovation needed ASAP

1 reference

12 December 2020

'Fuzziness' in pharmacophore-based virtual screening and de novo design

1 reference

12 December 2020

Inhibition of rat brain monoamine oxidase enzymes by fluoxetine and norfluoxetine

1 reference

12 December 2020

Identifiers

DOI

10.1073/PNAS.1320001111

1 reference

21 August 2017

0 references

1 reference

PMC publication ID

3964060

21 August 2017

PubMed publication ID

24591595

1 reference

PMC publication ID

3964060