(Q34707685)

4 August 2017

title

Diversity selection of compounds based on 'protein affinity fingerprints' improves sampling of bioactive chemical space (English)

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4 August 2017

Andreas Bender

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4 August 2017

Robert C Glen

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4 August 2017

Ha P Nguyen

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4 August 2017

Alexios Koutsoukas

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4 August 2017

Fazlin Mohd Fauzi

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4 August 2017

Georgios Drakakis

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4 August 2017

Mateusz Maciejewski

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4 August 2017

publication date

1 September 2013

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Chemical Biology and Drug Design

4 August 2017

published in

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4 August 2017

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4 August 2017

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4 August 2017

page(s)

252-266

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Cheminformatics approaches to analyze diversity in compound screening libraries.

4 August 2017

cites work

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Enrichment of extremely noisy high-throughput screening data using a naïve Bayes classifier

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There is no such thing as 'diversity'!

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Features of similarity

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Reoptimization of MDL keys for use in drug discovery

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Maximum-Score Diversity Selection for Early Drug Discovery

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Comparison of algorithms for dissimilarity-based compound selection.

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DISE: directed sphere exclusion

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A prospective cross-screening study on G-protein-coupled receptors: lessons learned in virtual compound library design

21 January 2018

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Neighborhood behavior: a useful concept for validation of "molecular diversity" descriptors

21 January 2018

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On Outliers and Activity Cliffs - Why QSAR Often Disappoints

21 January 2018

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Rethinking molecular similarity: comparing compounds on the basis of biological activity.

21 January 2018

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Predicting ligand binding to proteins by affinity fingerprinting

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Flexsim-R: a virtual affinity fingerprint descriptor to calculate similarities of functional groups

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Flexsim-X: a method for the detection of molecules with similar biological activity

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Prediction of biological targets for compounds using multiple-category Bayesian models trained on chemogenomics databases.

21 January 2018

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Bioactive diversity and screening library selection via affinity fingerprinting

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

21 January 2018

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Fishing the target of antitubercular compounds: in silico target deconvolution model development and validation

21 January 2018

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Bridging chemical and biological space: "target fishing" using 2D and 3D molecular descriptors

21 January 2018

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"Bayes affinity fingerprints" improve retrieval rates in virtual screening and define orthogonal bioactivity space: when are multitarget drugs a feasible concept?

21 January 2018

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Sensitivity and selectivity in protein structure comparison

21 January 2018

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

21 January 2018

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21 January 2018

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Analysis and comparison of 2D fingerprints: insights into database screening performance using eight fingerprint methods

21 January 2018

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21 January 2018

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Visual characterization and diversity quantification of chemical libraries: 2. Analysis and selection of size-independent, subspace-specific diversity indices

21 January 2018

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Modeling promiscuity based on in vitro safety pharmacology profiling data

21 January 2018

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Balancing Representativeness Against Diversity using OptimizableK-Dissimilarity and Hierarchical Clustering

21 January 2018

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https://api.crossref.org/works/10.1111%2FCBDD.12155

21 January 2018

Identifiers

DOI

10.1111/CBDD.12155

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4 August 2017

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