Using Graph Indices for the Analysis and Comparison of Chemical Datasets (Q39537126)

12 September 2017

title

Using Graph Indices for the Analysis and Comparison of Chemical Datasets (English)

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12 September 2017

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Denis Fourches

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Alexander Tropsha

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12 September 2017

language of work or name

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9 September 2013

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12 September 2017

published in

Molecular Informatics

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12 September 2017

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12 September 2017

issue

9-10

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12 September 2017

page(s)

827-842

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Chemography: the art of navigating in chemical space.

12 September 2017

cites work

1 reference

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Combinatorial QSAR modeling of chemical toxicants tested against Tetrahymena pyriformis

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Chemical Similarity Searching

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Global mapping of pharmacological space

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Scoring protein interaction decoys using exposed residues (SPIDER): a novel multibody interaction scoring function based on frequent geometric patterns of interfacial residues

21 January 2018

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Navigating high-dimensional activity landscapes: design and application of the ligand-target differentiation map.

21 January 2018

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Graph mining for SAR transfer series

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Quantifying the relationships among drug classes

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Chemoinformatics: a new field with a long tradition

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Substructural fragments: an universal language to encode reactions, molecular and supramolecular structures

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Trust, but verify: on the importance of chemical structure curation in cheminformatics and QSAR modeling research

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Best Practices for QSAR Model Development, Validation, and Exploitation

21 January 2018

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Critical assessment of QSAR models of environmental toxicity against Tetrahymena pyriformis: focusing on applicability domain and overfitting by variable selection

21 January 2018

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Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set

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ISIDA - Platform for Virtual Screening Based on Fragment and Pharmacophoric Descriptors

21 January 2018

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Differentiation of AmpC beta-lactamase binders vs. decoys using classification kNN QSAR modeling and application of the QSAR classifier to virtual screening

21 January 2018

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Identification of family-specific residue packing motifs and their use for structure-based protein function prediction: I. Method development.

21 January 2018

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Exploring quantitative nanostructure-activity relationships (QNAR) modeling as a tool for predicting biological effects of manufactured nanoparticles

21 January 2018

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Quantitative nanostructure-activity relationship modeling

21 January 2018

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Handbook of Molecular Descriptors

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COCI

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201300076

8 April 2023

Identifiers

DOI

10.1002/MINF.201300076

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12 September 2017

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