Last year, we discussed the development of a new solution to support the assessment of abuse liability.1 This included a large database of over 4,000 chemicals from numerous sources including the US Drug Enforcement Agency (DEA) scheduled drugs and structural alerts to profile potential abuse liability. This assessment has now been extended to include a …
Tag archives: QSAR
Publication of the special issue of computational toxicology on the in silico toxicology protocol initiative
In 2016, we initiated a new project to develop a standardized procedure for in silico experts performing assessments, similar to in vitro or in vivo test guidelines. This would streamline the application of in silico methods, ensure best practices are adopted, and defend its use to colleagues, peers, and regulators. The general framework paper1 was …
Predicting the 6-pack
The 6-pack provides information on health hazards from short-term exposure to a test substance. It is a battery of in vivo tests that evaluate 1) acute systemic toxicity by different routes of exposure (i.e., oral, inhalation and dermal); 2) skin and eye irritation/corrosion; 3) dermal sensitization. It is used in the assessment of many products …
In silico toxicology project 2021 review
The in silico toxicology project objective is to support the acceptance and implementation of in silico toxicology through working groups and publications covering: (1) protocols, (2) position papers, (3) case studies, (4) fit-for-purpose evaluations, and (5) structure-activity relationships. As we look back at 2021, it’s been another great year of progress. So far this year, …
New posters and papers
We recently published a blog describing four new publications.1 Since this post, we have received news that 2 more papers, submitted earlier this year to the Journal of Computational Toxicology, have been published: Evaluating Confidence in Toxicity Assessments Based on Experimental Data and In Silico Predictions2 Reliability, relevance, and confidence are defined within the context …
Four papers accepted for publication
Over the last couple of weeks, we have received news that four papers, submitted earlier this year to the Journal of Computational Toxicology, have been accepted for publication. Developing Structure-Activity Relationships for N-Nitrosamine Activity1 This paper outlines N-Nitrosamine carcinogenic potency ranges and describes specific structural features that have clear effects on these ranges. It highlights …
US FDA collaborations – predicting mutagenicity and beyond…
This week, we are pleased to welcome Dr. Kevin P. Cross, Instem’s Principal Investigator with U.S. FDA Collaborations and VP of Product Engineering and Production, as a guest contributor to the blog. Over the last 15 years I have been working closely with the US Food and Drug Administration (FDA) as a principal investigator on …
Continue reading “US FDA collaborations – predicting mutagenicity and beyond…”
Using in silico approaches to assess abuse liability
In part fueled by the Opioid crisis, the assessment of abuse liability is an area of increased scrutiny. An FDA guidance outlines some recommendations on how to assess abuse potential1. Several recent publications have illustrated how in silico approaches could be applied to this problem.2,3 Such an assessment could be used as part of early …
Continue reading “Using in silico approaches to assess abuse liability”
Streamlining ICH M7 analyses with an implemented protocol
A major focus of our work over the last few years has been on the development and publication of in silico toxicology protocols, discussed in previous blog posts1. This has resulted in a paper outlining a framework for such protocols2 as well as two published protocols in the areas of genetic toxicology3 and skin sensitization4. …
Continue reading “Streamlining ICH M7 analyses with an implemented protocol”
An expert review of potentially reactive features
In several recent posts1,2 we highlighted the usefulness of an expert review of potentially reactive features. This is particularly important when an out-of-domain result is returned or when an area of the test chemical is not being considered by the computational model. The US Food and Drug Administration (FDA) recently published a paper showing that …
Continue reading “An expert review of potentially reactive features”