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Cambridge MedChem Consulting

Cheminformatics for Drug Design: Data, Models & Tools

Still a few places left at the Cheminformatics for Drug Design: Data, Models & Tools meeting organised by SCI's Fine Chemicals Group and RSC's Chemical Information and Computer Applications Group has been extended.

Imperial War Museum, Duxford, UK Wednesday 12 October 2016

Full details are available here https://www.soci.org/Events/Display-Event?EventCode=FCHEM481

Sounds an excellent meeting and you will have a chance to look around the aircraft at the Duxford Imperial War Museum.

European Lead Factory

The European Lead Factory started work just over 3 years ago and have just released an update on results to date.

The EU Lead Factory is an IMI-funded project that aims to create new chemistry based on crowd-sourced ideas and boost applicants’ drug discovery programmes at no upfront costs

  • A Sweden-based start-up company, ScandiCure AB, has been founded based on the results of an EU Lead Factory target programme. ScandiCure is developed with the support and investment of GU Ventures, which is wholly owned by the Swedish State.
  • Patents on EU Lead Factory compounds for treatment of multi-resistant bacteria infections and cancer.
  • An EU Lead Factory programme accepted by IMI’s ENABLE for preclinical development.
  • In vivo proof-of-concept generated with EU Lead Factory compounds.
  • 2 PhD thesis enhanced with EU Lead Factory target programme assay development and screening results.
  • >35 scientific, peer-reviewed articles, whereof one is the 4th most downloaded article published in Drug Discovery Today in 2015.
  • 450,000 compounds in the Joint European Compound Library (JECL), whereof >120,000 of the prospected 200,000 novel screening compounds have been synthesised. 330,000 compounds were selected and assembled from the EFPIA participants’ proprietary compound collections within 6 months of operation.
  • Many testimonials of the high quality of the EU Lead Factory output and the JECL compounds. For example, 17/49 EFPIA partner screens have triggered further work.
  • 72 public target programmes accepted, 48 high throughput screens finished and 41 hit lists with associated data reports handed over to the target owners.
  • In total, 2925 qualified hits have been granted public and private target owners (1041 and 1884, respectively).
  • >1500 bespoke compounds synthesised in hit validation and hit-to-lead phase of public target programmes.
  • >10 crystal structures of target–compound complexes have been solved.
  • >150 bespoke assays have been developed in order to extract the most interesting hits for public programmes.
  • 12/14 of the public target programmes offered to the industry EFPIA participants have been asked to provide a dossier for further assessment.
  • >30 academic postdoctoral fellows trained in industry methods and approaches.
  • Researchers in 13 countries (BE, DE, DK, ES , FR , IT, IL, HU, NL, PL , PT , SE, UK) involved. Partners spread over 8 countries and target owners over 11.
  • 2 Custom-built data management platforms, the Honest Data Broker system developed to enable screening data management and triaging, whilst ensuring confidentiality and patentability; TarosGate2, a chemistry workflow management system with a secure built-in electronic laboratory notebook.

I’ve been involved in a number of screens and we have been very happy with the results, this is a great resource long may it continue.

It is also worth noting that the next submission deadline is 10th October 2016, here is the link for submitting assays for consideration. https://www.europeanleadfactory.eu/how-to-submit/drug-target-assays/

Two conferences that might be of interest

Event FBLD 2016 (Fragment-based Lead Discovery Conference 2016)
Place Cambridge, Massachusetts, USA
Dates 9th-12th October 2016
Website http://www.ysbl.york.ac.uk/fbld/2016/   
Poster abstracts Closing date is 30th September
Event Fragments 2017 - 6th RSC-BMCS Fragment-based Drug Discovery meeting
Dates Sunday to Tuesday, 5th to 7th March 2017
Place Parkhotel Schönbrunn, Vienna, Austria
Websites http://www.maggichurchouseevents.,co.uk/bmcs
also http://www.rsc.org/events/detail/23352/fragments-2017-7th-rsc-bmcs-fragment-based-drug-discovery-meeting
 

Molecular Interactions Updated

I’ve just updated the page on molecular interactions, expanding the section on halogen bonding interactions.

Solubility

I’ve just updated the page on solubility and added a couple of useful assay references.

Solubility may also have an impact on preclinical assays, limited solubility in preclinical ADMET assays may give a false impression of the compounds profile in in vitro assays. Many of the false positives seen in Fragment-based screening are thought to be due to poor solubility at the high concentrations used in the screen. Perhaps the most important is the impact poor solubility can have on gastrointestinal absorption it may also preclude other routes of administration (intravenous).

Target Valaidation site update

TargetValidation.org has been updated.

This release brings new web displays and plenty of extra data to assist you in drug discovery and validation:

  • 30,591 targets
  • 9,425 diseases
  • 4.8 million evidence
  • 2.4 million target-disease associations

There are also new Web Widgets for both 'RNA baseline expression' and 'Protein Structure' of a target. In the latter, you can now rotate the protein structure, change its colour, zoom in and out, and highlight any amino acid residue:

More information is available on the blog

Cheminformatics for Drug Design: Data, Models & Tools

I’ve just heard that the poster deadline for the Cheminformatics for Drug Design: Data, Models & Tools meeting organised by SCI's Fine Chemicals Group and RSC's Chemical Information and Computer Applications Group has been extended.

Imperial War Museum, Duxford, UK Wednesday 12 October 2016

Full details are available here https://www.soci.org/Events/Display-Event?EventCode=FCHEM481

Sounds an excellent meeting and you will have a chance to look around the aircraft at the Duxford Imperial War Museum.

Open Source Molecular Modeling

I’ve updated the Computational chemistry page to include a recent excellent publication, Open Source Molecular Modeling DOI a review that categorizes, enumerate, and describe available open source software packages for molecular modeling and computational chemistry.

There is also an online database https://opensourcemolecularmodeling.github.io that covers most aspects of computational drug discovery

Methods
Development Activity
Usage Activity
Cheminformatics
Toolkits
Standalone Programs
Graphical Development Environments
Visualization
2D Desktop Applications (Table [2ddesktopviz])
3D Desktop Applications
Web-Based Visualization
QSAR/ADMET Modeling
Descriptor Calculators
Model Building
Model Application
Visualization
Quantum Chemistry
Ab initio Calcuation
Helper Applications
Visualization
Ligand Dynamics and Free Energy Calculations
Simulation Software
Simulation Setup and Analysis
Virtual Screening and Ligand Design
Ligand-Based
Docking and Scoring
Pocket Detection
Ligand Design

Added to Comp Chem Page


19th RSC/SCI Medicinal Chemistry Symposium

I’m delighted to highlight the first announcement of the 19th RSC/SCI Medicinal Chemistry Symposium to be held in Cambridge in September 2017. Europe’s premier biennial Medicinal Chemistry event, focusing on first disclosures and new strategies in medicinal chemistry.

announcement

Click here for more details

Solutions for Drug-Resistant Infections Meeting

SDRI 2017 is a multi-disciplinary scientific conference for the Asia Pacific region focused on Solutions for Drug Resistant Infections. This inaugural conference theme is New Drugs for Drug-Resistant Infections. The conference will take place at the Brisbane Convention and Exhibition Centre in Australia from 3 - 5 April, 2017.

The program is expected to attract 400 international participants and will provide a fantastic forum for researchers and industry representatives working in the space of microbiology, virology, parasitology, genomics, pharmacology and medicinal chemistry, to network and discuss new ways to solve the global challenge of drug-resistant infections. Our goal for SDRI 2017 is to lead a concerted discussion to set three priorities and guide research efforts towards global solutions for drug resistance research.

Conference themes:

  • Antimicrobial drug discovery
  • Improvements to existing anti-infective agents and repurposing
  • New Drug Targets
  • Alternate therapies
  • Navigating the pipeline
  • International Models and Funding
  • Vector control and vaccines

International keynote speakers confirmed:

  • Professor Dame Sally Davies DBE FMedSci FRS, Chief Medical Officer for England
  • Professor Ramanan Laxminarayan, Director for Center for Disease Dynamics, Economics & Policy (CDDEP), Washington and Vice-President for Research & Policy at Public Health Foundation of India (PHFI)

More details and registration