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Sources of Data

clairelittler edited this page Jul 14, 2017 · 48 revisions

Resources

Molecules and How to Visualize Them

OSIRIS DataWarrior (general purpose open-source chemoinformatics software).
Google Sheet of all OSM Compounds (Can filter Series 4).
Sister sheet that explains column headings (i.e. assays used).
Visualisation of OSM molecules on Cheminfo. The data may be visualized with Vortex. The Series 4 SDF can be generated on Cheminfo - here is a downloadable version from May 2016.

'''Lab Notebooks'''

[http://malaria.ourexperiment.org/triazolopyrazine_se The principal Labtrove ELN]
[https://au-mynotebook.labarchives.com/share/Edwin%2520Tse/MTYzLjh8MTUwOS8xMjYvVHJlZU5vZGUvMjUxNDEwNDEwOHw0MTUuOA== Ed Tse's Labarchives ELN]
[http://tinyurl.com/OSM-Jasper Jasper Tyler's Lab Notebook]
[https://mynotebook.labarchives.com/share/MCPHS%2520MedChem/MzUxLjB8MzY3Ny8yNzAvVHJlZU5vZGUvNDA0ODg3Njc4OHw4OTEuMA== Chase Smith's Labarchives ELN]
[http://malaria.ourexperiment.org/data/files/7384/FINAL%20REPORT%20MMV670652.doc Old document from CRO describing synthetic chemistry of some members of series]

'''Papers'''

First paper based on this series is [https://github.com/OpenSourceMalaria/OSMSeries4Paper1 being written up here]. [http://www.nature.com/nrd/journal/v15/n10/full/nrd.2016.154.html Relevant 2016 review from MMV]. [https://malariajournal.biomedcentral.com/articles/10.1186/s12936-016-1675-x 2017 New developments in anti-malarial target candidate and product profiles]

'''How To Join In'''

[https://github.com/OpenSourceMalaria/OSM_To_Do_List/issues?labels=Series+4&milestone=&page=1&state=open The To Do List]
How to involve yourself in OSM is described in the [http://opensourcemalaria.org/ Landing Page] under "Join the Team".

'''Document Archive'''

[http://malaria.ourexperiment.org/uri/404# Initial briefing document on the series written for MMV] and a [http://malaria.ourexperiment.org/uri/406 PDF summary of pharmacokinetics and efficacy]; largely folded into the page below. (A minor error in the briefing document referring to the amides has been [http://malaria.ourexperiment.org/uri/42d clarified].)

[http://malaria.ourexperiment.org/biological_data/10041 PDF of the Compounds Originally Inherited from MMV] including structures and potencies ([http://malaria.ourexperiment.org/osdd_malaria_shared/8106/MMV_triazolopyrazine_data.html older version of this file])

[http://malaria.ourexperiment.org/osdd_malaria_shared/8292/Collected_Amides_in_the_TP_Series_Triazolopyrazines_Series_4.html Old Summary of Data on Amides in the Series]

[http://malaria.ourexperiment.org/osdd_malaria_shared/8585 ELN post containing many of the raw Chemdraw and picture files for this wiki page] - if you generate new pictures, add to the ELN page. This resource needs porting to Github.

Project Reports: [http://malaria.ourexperiment.org/osdd_malaria_shared/11335 Devon Scott and Eduvie Omene, University of Edinburgh], [https://figshare.com/articles/Developments_of_Routes_to_Access_and_Functionalise_1_2_4_Triazolo_4_3_a_pyrazine_Amides_as_New_Antimalarials/1301073/1 Tom MacDonald, The University of Sydney].

'''Online Meetings'''

[https://github.com/OpenSourceMalaria/OSM_To_Do_List/issues/386 Most recent online meeting (May 2016) relevant to this series]. [https://www.dropbox.com/s/9643p9d7mer8vfa/2016-05-24%2013.02%20Malaria%20open%20source%20drug%20discovery%20design%20meeting.mp4?dl=0 Recording].

This page is at http://tinyurl.com/OSM-Series4

Background

What is OSM Series 4?

Aims, Concerns and Current Interest in Series 4

Sources of Data

Structure-Activity Relationships

Modification of Core Triazolopyrazine

Modification of Pyrazine Substitution Pattern

Modification of the Triazole Substitution

Pyrazine Side Chain Modifications - Ethers

Pyrazine Side Chain Modifications - Amides

Pyrazine Side Chain Modifications - Reversed Amides

Pyrazine Side Chain Modifications - Others

Metabolites

Biological Data Currently not Incorporated into the Main Wiki Sections

Physicochemical/Metabolic Parameters

Physicochem/metabolism/PK

Metabolism ID

Aldehyde Oxidase Assay

Stages and Efficacy

Liver Stage

Gametocyte Stage

In Vivo Efficacy

Potency vs. Resistant Strains

Other Observations

Mechanism of Action, Activity and Toxicity

Mechanism of Action: Possible PfATP4 Activity Deduced from Parasite Ion Regulation Assays

hERG Activity

Toxicity

Synthetic Chemistry

Synthetic Design

Synthesis of the Ether-Linked Series

Synthesis of the Amide-Linked Series

Synthesis of the Reverse Amide- Linked Series

Synthesis of Benzylic Functionalised Ether-Linked Series

Alternative Routes to the Triazolopyrazine Core

Triazolopyrazine telesubstitution

Biofunctionalisation

Late Stage Functionalisation

Fluoroalkene Isostere

Spectroscopy

Chirality, Relevant and Desirable Compounds

Chirality/Stereogenic Centres in This Series

Other Sources of Compounds Relevant to this Series

Desirable Compounds Not Yet Synthesised

Other Evaluations

Evaluations vs Other Organisms

Strings

Strings for Google

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