User: Kalai

Name: Kalai

Joined: Monday 19 July 2010 08:32:38 (UTC)

Last seen: Monday 23 April 2012 13:05:26 (UTC)

Email (public): Not specified

Website: http://www.ebi.ac.uk/steinbeck/

Location: Cambridge, United Kingdom

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Kalai has been credited 4 times

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Workflows to analyse small molecule chemical space.

Field/Industry: Research

Occupation/Role(s): Bioinformatician

Organisation(s):

European Bioinformatics Institute

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Workflow

Taverna 2

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Kalai

Generate Atom Signatures of molecules give... (1)

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Reference: Natural Product-likeness Score and Its Application for Prioritization of Compound Libraries Peter Ertl,* Silvio Roggo, and Ansgar Schuffenhauer Novartis Institutes for BioMedical Research, CH-4002 Basel, Switzerland http://peter-ertl.com/reprints/Ertl-JCIM-48-68-2008.pdf The natural product likeness scorer implemented by Peter Ertl was originally devised to screen large compound libraries for natural product likeness in drug designing studies. His work is re...

Created: 2011-05-13 | Last updated: 2011-05-13

Credits: Kalai

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Workflow

Taverna 2

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Kalai

Scoring small molecules for metabolite lik... (2)

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Prerequisite: - CDK -Taverna Plugin 0.5.1 http://www.ts-concepts.de/cdk-taverna2/plugin/ - To run this workflow the atom_signatures file of Natural product(NP), Synthetic Molecules(SM) and query structures are needed - This could be generated from GenerateAtomSignatures.t2flow http://www.myexperiment.org/workflows/2120/download?version=1 Description of input ports : NP_file: needs precomputed Atom_signatures of desired Natural product structu...

Created: 2011-05-13 | Last updated: 2012-03-18

Credits: Kalai

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Workflow

Taverna 2

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Kalai

Plotting distribution of natural product l... (1)

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Prerequisite: CDK -Taverna Plugin 0.5.1 http://www.ts-concepts.de/cdk-taverna2/plugin/ - To run this workflow you need a Score file which is written to text file. - This could be generated from ScorerActivity.t2flow http://www.myexperiment.org/workflows/2121/download?version=1 Description of input ports : score_file: Path to file name that has pre computed scores. Note: While passing file as input it could be passed as list of many files or single fi...

Created: 2011-05-13 | Last updated: 2011-05-13

Credits: Kalai

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