(Q53787277)

19 May 2018

title

The Calculation of Molecular Structural Similarity: Principles and Practice. (English)

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19 May 2018

author name string

Peter Willett

series ordinal

1

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19 May 2018

publication date

29 April 2014

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19 May 2018

published in

Molecular Informatics

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19 May 2018

volume

33

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19 May 2018

page(s)

403-413

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19 May 2018

issue

6-7

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19 May 2018

https://api.crossref.org/works/10.1002%2FMINF.201400024

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Molecular similarity measures.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

Biological spectra analysis: Linking biological activity profiles to molecular structure

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

Navigating structure–activity landscapes

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

Exploring activity cliffs in medicinal chemistry

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

Exploring Structure-Activity Data Using the Landscape Paradigm

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

Activity cliffs: facts or artifacts?

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

Data set modelability by QSAR

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

Global mapping of pharmacological space

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

Predicting new molecular targets for known drugs

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

Applications of 2D descriptors in drug design: a DRAGON tale

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

Maximum common subgraph isomorphism algorithms for the matching of chemical structures

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

Feature trees: a new molecular similarity measure based on tree matching.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

Scaffold hopping using two-dimensional fingerprints: true potential, black magic, or a hopeless endeavor? Guidelines for virtual screening.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

A shape-based 3-D scaffold hopping method and its application to a bacterial protein-protein interaction

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

Ultrafast shape recognition to search compound databases for similar molecular shapes.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

Analysis and use of fragment-occurrence data in similarity-based virtual screening

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

Chemical Similarity Searching

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

Combinatorial preferences affect molecular similarity/diversity calculations using binary fingerprints and Tanimoto coefficients

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

Comparison of fingerprint-based methods for virtual screening using multiple bioactive reference structures

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

Open-source platform to benchmark fingerprints for ligand-based virtual screening

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

The CARLSBAD database: a confederated database of chemical bioactivities

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

Effectiveness of retrieval in similarity searches of chemical databases: a review of performance measures

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

Evaluation of molecular similarity and molecular diversity methods using biological activity data

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

Recommendations for evaluation of computational methods

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

Clustering files of chemical structures using the Székely-Rizzo generalization of Ward's method

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

Why do we need so many chemical similarity search methods?

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

Combination of similarity rankings using data fusion

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

An Investigation of Clustering as a Tool in Quantitative Structure-Activity Relationships (QSARS).

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

Automatic clustering of docking poses in virtual screening process using self-organizing map.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

Combining multiple classifications of chemical structures using consensus clustering.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

Voting-based consensus clustering for combining multiple clusterings of chemical structures

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

Diversity in medicinal chemistry space

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

How diverse are diversity assessment methods? A comparative analysis and benchmarking of molecular descriptor space

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

Diverse viewpoints on computational aspects of molecular diversity.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

Effectiveness of 2D fingerprints for scaffold hopping

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

The use of 2D fingerprint methods to support the assessment of structural similarity in orphan drug legislation

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

Kernels for small molecules and the prediction of mutagenicity, toxicity and anti-cancer activity.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

Orphan drugs: the regulatory environment

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

DrugBank 3.0: a comprehensive resource for 'omics' research on drugs

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400024

21 January 2018

Identifiers

DOI

10.1002/MINF.201400024

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19 May 2018

PubMed ID

27485978

1 reference

19 May 2018