Cheminformatics aspects of high throughput screening: from robots to models: symposium summary (Q34380828)

1 August 2017

title

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

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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

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2

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1 August 2017

publication date

1 May 2013

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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

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6 July 2018

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6 July 2018

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Chemical genetics of Plasmodium falciparum

6 July 2018

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

6 July 2018

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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

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

6 July 2018

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Interactive exploration of chemical space with Scaffold Hunter

6 July 2018

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

6 July 2018

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

6 July 2018

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

6 July 2018

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HierS: hierarchical scaffold clustering using topological chemical graphs

6 July 2018

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A specific mechanism of nonspecific inhibition

6 July 2018

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

6 July 2018

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The properties of known drugs. 1. Molecular frameworks

6 July 2018

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

6 July 2018

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

21 January 2018

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

21 January 2018

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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

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

21 January 2018

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

21 January 2018

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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

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1 August 2017

1 reference