(Q34380828)

1 August 2017

title

Cheminformatics aspects of high throughput screening: from robots to models: symposium summary (English)

1 reference

1 August 2017

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Cristian G Bologa

3

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Anang A. Shelat

object named as

Anang A Shelat

series ordinal

4

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author name string

Y Jane Tseng

series ordinal

1

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1 August 2017

Eric Martin

series ordinal

2

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1 August 2017

publication date

1 May 2013

1 reference

Journal of Computer - Aided Molecular Design

1 August 2017

published in

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1 August 2017

volume

27

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1 August 2017

issue

5

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1 August 2017

page(s)

443-453

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Kinase-kernel models: accurate in silico screening of 4 million compounds across the entire human kinome

1 August 2017

cites work

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4205101

Profile-QSAR: a novel meta-QSAR method that combines activities across the kinase family to accurately predict affinity, selectivity, and cellular activity

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4205101

Cytoscape 2.8: new features for data integration and network visualization

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4205101

Chemical genetics of Plasmodium falciparum

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4205101

Apparent activity in high-throughput screening: origins of compound-dependent assay interference

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4205101

New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4205101

Quantitative analyses of aggregation, autofluorescence, and reactivity artifacts in a screen for inhibitors of a thiol protease

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4205101

Interactive exploration of chemical space with Scaffold Hunter

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4205101

Investigation of the incidence of "undesirable" molecular moieties for high-throughput screening compound libraries in marketed drug compounds

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4205101

AutoShim: empirically corrected scoring functions for quantitative docking with a crystal structure and IC50 training data

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4205101

Enhancement of chemical rules for predicting compound reactivity towards protein thiol groups

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4205101

HierS: hierarchical scaffold clustering using topological chemical graphs

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4205101

A specific mechanism of nonspecific inhibition

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4205101

The hidden component of size in two-dimensional fragment descriptors: side effects on sampling in bioactive libraries

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4205101

The properties of known drugs. 1. Molecular frameworks

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4205101

Virtual and biomolecular screening converge on a selective agonist for GPR30.

6 July 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-013-9646-6

Toxicological evaluation of thiol-reactive compounds identified using a la assay to detect reactive molecules by nuclear magnetic resonance

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-013-9646-6

ALARM NMR: a rapid and robust experimental method to detect reactive false positives in biochemical screens

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-013-9646-6

Matched molecular pairs as a guide in the optimization of pharmaceutical properties; a study of aqueous solubility, plasma protein binding and oral exposure.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-013-9646-6

The scaffold tree--visualization of the scaffold universe by hierarchical scaffold classification

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-013-9646-6

Clustering and Rule-Based Classifications of Chemical Structures Evaluated in the Biological Activity Space

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-013-9646-6

Stability challenges in drug discovery

21 January 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/23636795

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1007/S10822-013-9646-6

1 reference

journals/jcamd/TsengMBS13

1 August 2017

DBLP publication ID

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference

1 August 2017

1 reference