Molpher: a software framework for systematic chemical space exploration

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F13%3A10275156" target="_blank" >RIV/00216208:11320/13:10275156 - isvavai.cz</a>

Alternative codes found

RIV/68378050:_____/14:00436402 RIV/60461373:22310/14:43898088

Result on the web

<a href="http://dx.doi.org/10.1186/1758-2946-6-7" target="_blank" >http://dx.doi.org/10.1186/1758-2946-6-7</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1186/1758-2946-6-7" target="_blank" >10.1186/1758-2946-6-7</a>

Result language

angličtina

Original language name

Molpher: a software framework for systematic chemical space exploration

Original language description

Background Chemical space is virtual space occupied by all chemically meaningful organic compounds. It is an important concept in contemporary chemoinformatics research, and its systematic exploration is vital to the discovery of either novel drugs or new tools for chemical biology. Results In this paper, we describe Molpher, an open-source framework for the systematic exploration of chemical space. Through a process we term 'molecular morphing', Molpher produces a path of structurally-related compounds. This path is generated by the iterative application of so-called 'morphing operators' that represent simple structural changes, such as the addition or removal of an atom or a bond. Molpher incorporates an optimized parallel exploration algorithm, compound logging and a two-dimensional visualization of the exploration process. Its feature set can be easily extended by implementing additional morphing operators, chemical fingerprints, similarity measures and visualization methods. Molph

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

IN - Informatics

OECD FORD branch

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Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

S - Specificky vyzkum na vysokych skolach

Publication year

2014

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Cheminformatics

ISSN

1758-2946

e-ISSN

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Volume of the periodical

6

Issue of the periodical within the volume

1

Country of publishing house

GB - UNITED KINGDOM

Number of pages

13

Pages from-to

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UT code for WoS article

000335604400001

EID of the result in the Scopus database

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