Chemically Advanced Template Search (CATS) for Scaffold-Hopping and Prospective Target Prediction for 'Orphan' Molecules (Q37094597)

18 August 2017

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

1 reference

18 August 2017

Daniel Reker

3

0 references

Tiago Rodrigues

object named as

Tiago Rodrigues

6

0 references

Gisbert Schneider

7

object named as

Gisbert Schneider

1 reference

18 August 2017

5

Petra Schneider

1 reference

18 August 2017

Michael Reutlinger

1

1 reference

18 August 2017

Christian P Koch

2

1 reference

18 August 2017

Nickolay Todoroff

4

1 reference

18 August 2017

7 February 2013

1 reference

18 August 2017

Molecular Informatics

1 reference

18 August 2017

32

1 reference

18 August 2017

2

1 reference

18 August 2017

133-138

1 reference

Significance estimation for sequence-based chemical similarity searching (PhAST) and application to AuroraA kinase inhibitors

18 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3743170

Drug repurposing: far beyond new targets for old drugs.

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3743170

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

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3743170

The experimental uncertainty of heterogeneous public K(i) data.

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3743170

Investigation of imatinib and other approved drugs as starting points for antidiabetic drug discovery with FXR modulating activity

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3743170

ChEMBL: a large-scale bioactivity database for drug discovery

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3743170

Multiple search methods for similarity-based virtual screening: analysis of search overlap and precision

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3743170

Computational tools for polypharmacology and repurposing

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3743170

N-fused imidazoles as novel anticancer agents that inhibit catalytic activity of topoisomerase IIα and induce apoptosis in G1/S phase

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3743170

The productivity crisis in pharmaceutical R&D.

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3743170

From in silico target prediction to multi-target drug design: current databases, methods and applications

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3743170

Effectiveness of 2D fingerprints for scaffold hopping

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3743170

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

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3743170

Design and synthesis of imidazopyridine analogues as inhibitors of phosphoinositide 3-kinase signaling and angiogenesis

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3743170

Predicting the performance of fingerprint similarity searching

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3743170

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3743170

Anticipating drug side effects by comparative pharmacology

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3743170

Extended-connectivity fingerprints

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3743170

In silico directed chemical probing of the adenosine receptor family

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3743170

Virtual screening: an endless staircase?

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3743170

How to improve R&D productivity: the pharmaceutical industry's grand challenge

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3743170

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

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3743170

Voyages to the (un)known: adaptive design of bioactive compounds

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3743170

A ligand-based approach to mining the chemogenomic space of drugs

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3743170

Coverage and bias in chemical library design

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3743170

Processing and classification of chemical data inspired by insect olfaction

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3743170

Phosphoinositide 3-kinase/Akt pathway plays an important role in chemoresistance of gastric cancer cells against etoposide and doxorubicin induced cell death

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3743170

Relating protein pharmacology by ligand chemistry

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3743170

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3743170

N-desmethylclozapine, an allosteric agonist at muscarinic 1 receptor, potentiates N-methyl- d -aspartate receptor activity

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3743170

Ligand-based combinatorial design of selective purinergic receptor (A2A) antagonists using self-organizing maps

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3743170

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

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3743170

The properties of known drugs. 1. Molecular frameworks

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3743170

Predicting olfactory receptor neuron responses from odorant structure

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3743170

Stoichiometry and physical chemistry of promiscuous aggregate-based inhibitors

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3743170

De novo design - hop(p)ing against hope

27 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3743170

BindingDB and ChEMBL: online compound databases for drug discovery

3 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3743170

Searching for drug scaffolds with 3D pharmacophores and neural network ensembles.

3 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3743170

Evaluating virtual screening methods: good and bad metrics for the "early recognition" problem.

3 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3743170

Comparison of correlation vector methods for ligand-based similarity searching.

3 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3743170

Individual Comparisons by Ranking Methods

3 September 2018

1 reference

Crossref

https://api.crossref.org/works/10.1002%2FMINF.201200141

PASS: identification of probable targets and mechanisms of toxicity†

21 January 2018

1 reference

Crossref

https://api.crossref.org/works/10.1002%2FMINF.201200141

On the origins of drug polypharmacology

21 January 2018

1 reference

Crossref

https://api.crossref.org/works/10.1002%2FMINF.201200141

Scaffold-hopping potential of ligand-based similarity concepts

21 January 2018

1 reference

12 December 2020

Virtual Screening for Selective Allosteric mGluR1 Antagonists and Structure–Activity Relationship Investigations for Coumarine Derivatives

1 reference

12 December 2020

Large-scale systematic analysis of 2D fingerprint methods and parameters to improve virtual screening enrichments

1 reference

12 December 2020

Neighborhood-Preserving Visualization of Adaptive Structure-Activity Landscapes: Application to Drug Discovery

1 reference

12 December 2020

A New Heterocyclic Multicomponent Reaction For the Combinatorial Synthesis of Fused 3-Aminoimidazoles

1 reference

12 December 2020

Amylases in the Human Vagina

1 reference

COCI

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201200141

Target Profile Prediction and Practical Evaluation of a Biginelli-Type Dihydropyrimidine Compound Library

8 April 2023

1 reference

COCI

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201200141

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

8 April 2023

1 reference

COCI

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201200141

8 April 2023

Identifiers

DOI

10.1002/MINF.201200141

1 reference

18 August 2017

1 reference

18 August 2017

PubMed publication ID

23956801

1 reference