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Antony Williams, Ken Karapetyan, Valery Tkachenko, Colin Batchelor Alexey Pshenichnov and Jon Steele ACS Dallas March 2014. Royal Society of Chemistry developments to support open drug discovery. Supporting Open Drug Discovery. As a publisher As a host of chemistry databases

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Royal Society of Chemistry developments to support open drug discovery

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supporting open drug discovery

Supporting Open Drug Discovery

As a publisher

As a host of chemistry databases

As a charity and community support

As a provider of grant-based services

As an innovator in cheminformatics

rsc as a publisher

RSC as a Publisher

One of the world’s top publishers for chemistry – journals, books and databases

High quality, high impact journals – direct journals of relevance for drug discovery

Databases to support drug discovery – Merck Index, ChemSpider, Natural Product Updates…

Innovative publisher – semantic markup, mobile developments

as host of chemistry databases

As host of chemistry databases

~30 million chemicals and growing

Data sourced from >500 different sources

Crowdsourced curation and annotation

Ongoing deposition of data from our journals and our collaborators

Structure centric hub for web-searching



Ongoing expansion of integrated services of value to open drug discovery

Integration to Mcule online docking and toxicity checker – in development

New grant to integrate to improved patent service with Cambridge IP (UK)

Integration to enhance MedChemComm journal articles for property extraction and data management

rsc as a charity

RSC as a Charity

Acts as host and funder for networking meetings

Funds trainings and onsite participation

Provides funding for RSC cheminformatics team to work on open drug discovery projects

Tuberculosis kills 1.6-1.7 million people every year (~1 every 8 seconds)

1/3 of the worlds population is infected

osdd collaboration

OSDD Collaboration

Recently sponsored cheminformatics jamboree – training by skilled specialists in the applications of cheminformatics to medicinal chemistry and drug design

osdd collaboration1

OSDD Collaboration

We will provide access and support to the ChemSpider API to integrate to their OSDD cheminformatics platform

We will extend our data model to support their Open Data – compounds, pharmacology data

Synthetic reactions will be published to ChemSpider SyntheticPages and Reactions

Analytical Data to be published to ChemSpider Spectra

as a provider of grant based services

As a provider of grant-based services

RSC cheminformatics participates in multiple European consortium-based grants

PharmaSea (FP7 funded)

Open PHACTS (IMI funded)

RSC hosts the UK National Chemical Database Service (

focus on marine natural products

Focus on Marine Natural Products

RSC cheminformatics support to include:

Provide access to natural products subset (make available on ChemSpider)

Develop “dereplication techniques”

Searching NMR features against database

Develop advanced searches for MS data

Host Open Data from the PharmaSea project and make available to the community



RSC acquired Marinlit. Goes online in April

All Marinlit chemical compounds in ChemSpider

Marinlit developers are dereplication experts

importance of natural products

Importance of Natural Products

  • Over half of all drugs introduced between 1940 and 2006 were of natural origin or inspired by natural compounds

3-year Innovative Medicines Initiative project

Integrating chemistry and biology data using semantic web technologies

Open source code, open data and open standards

Academics, Pharmas, Publishers…

To put medicines in the pipeline…


New Chemical Registration System

    • Utilizes ChemSpider Validation and Standardization platform
    • Utilizes FDA rule set as basis for standardizations
    • Generate Open PHACTS identifier (OPS ID)

Chemistry Registration

Normalisation & Q/C



ops:OPS1 skos:exactMatch <> .

ops:OPS2 skos:relatedMatch ops:OPS1 .

ops:OPS3 skos:relatedMatch ops:OPS1 .

ops:OPS3 skos:closeMatch ops:OPS4 .

ops:OPS3 skos:closeMatch ops:OPS5 .

ops:OPS4 skos:closeMatch ops:OPS6 .

ops:OPS5 skos:closeMatch ops:OPS6 .



DrugBank ID DB07241





Quality Assurance

ChemSpider Validation & Standardization Platform

open sourcing data and code

Open Sourcing Data and Code

All Open PHACTS data is licensed as Open Data and available from Open PHACTS website – ca. 2 Million chemicals

The Chemical Registration Service, including Chemical Validation and Standardization Platform will be released as Open Source code to the community (from Open PHACTS github site)

data for the community

Data for the Community

Data on ChemSpider is curated in an ongoing fashion - take what you need!

Used a lot for accessing the “dictionary of chemicals” to build models – right Sean?

Pharmacalogy data will increasingly be available – from PharmaSea and OSDD

All Open PHACTS data already available!

as innovator in cheminformatics

As Innovator in Cheminformatics

Hopefully self-evident by now?


Support of Open PHACTS, PharmaSea and Chemical Database Service

Releasing Open Source code to community

To come:

Chemical Data Repository in development

Hosting models for the community

we are doing it we will do more

We are doing it…we will do more

Royal Society of Chemistry developments to support open drug discovery


Thank you


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