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
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.
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
Graphical Development Environments
2D Desktop Applications (Table [2ddesktopviz])
3D Desktop Applications
Ab initio Calcuation
Ligand Dynamics and Free Energy Calculations
Simulation Setup and Analysis
Virtual Screening and Ligand Design
Docking and Scoring
Added to Comp Chem Page
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.
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.
- 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)
I’ve just updated some of the fragment based screening pages, in particular I’ve updated the section on Published fragment Hits. The database now contains 1216 entries culled from over 240 publications directed at nearly 174 different molecular targets using 26 different detection technologies.
I also noticed that a fragment library I was helped design is now commercially available, The Selcia Fragment Library was designed to have broad applicability and chemical tractability. It is also one of the few libraries where solubility has been confirmed experimentally. The profile of the library is included in the fragment library profiles.
An interesting publication in PLOS Medicine titled “Why Most Clinical Research Is Not Useful” DOI.
John P. A. Ioannidis suggests that a series of features that make clinical research useful can be identified, including those relating to problem base, context placement, information gain, pragmatism, patient centeredness, value for money, feasibility, and transparency and concludes …
Overall, not only are (clinical) most research findings false, but, furthermore, most of the true findings are not useful. Medical interventions should and can result in huge human benefit. It makes no sense to perform clinical research without ensuring clinical utility. Reform and improvement are overdue.
Given the costs involved I suspect this final point may catch the eye.
Reform is needed. Altering our approach could easily produce more clinical research that is useful, at the same or even at a massively reduced cost
The CO-ADD web portal is now live You can now submit your free antimicrobial screening request, download all forms and access your primary screening, cytotoxicity, hit confirmation and hit validation reports online on the new secure CO-ADD user portal.
CO-ADD (Community for Open Antimicrobial Drug Discovery) is a not-for-profit initiative led by academics at The University of Queensland. Our goal is to screen compounds for antimicrobial activity for academic research groups for free. We aim to help researchers worldwide to find new, diverse compounds to combat drug-resistant infections.
The Chemical Probes Portal has been updated, the new site includes a lot more data about the existing probes, reviewer ratings and their comments.
A chemical probe is simply a reagent—a selective small-molecule modulator of a protein’s function—that allows the user to ask mechanistic and phenotypic questions about its molecular target in cell-based and/or animal studies. These are tools not drugs, they allow scientists to investigate the relationship between a molecular target and the broader biological consequences of modulating that target in cells or organisms. In general the focus is on specificity for the target rather than pharmacokinetics.
Biotechnology Innovation Organisation (BIO) have released the results of a huge study on clinical development success rates.
The study included 9,985 clinical trails and covered a wide number of therapeutic ares including Allergy, Autoimmune, Cardiovascular, Chronic High Prevalence Diseases, Endocrine, Gastroenterology, Hematology, Infectious Disease, Metabolic, Neurology, Oncology, Ophthalmology, Psychiatry, Rare Diseases, Respirator, and Urology.
Key findings from the study include:
- Clinical trial programs that used selection biomarkers saw an overall likelihood of approval (LOA) from Phase I of 25.9%, compared to 8.4% when no selection biomarkers were used.
- The overall LOA from Phase I for all developmental candidates was 9.6%, and 11.9% for all indications outside of Oncology.
- Of the 14 major disease areas studied, Hematology had the highest LOA from Phase I (26.1%) and Oncology had the lowest (5.1%).
- Oncology drugs were approved the fastest of all 14 disease areas.
- Rare disease programs had higher success rates at each phase of development vs. the overall dataset.
- Chronic diseases with high populations had lower LOA from Phase I vs. the overall dataset.
- Phase II clinical programs continue to experience the lowest success rate of the four development phases, with only 30.7% of developmental candidates advancing to Phase III