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, …
Category archives: Uncategorized
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 …
Leadscope database update process and statistics
The development of databases is fundamentally important to in silico toxicology. As part of our yearly release, we update Leadscope’s databases to capture either new or existing information in the public domain or data received from our collaborative partners. The process involves careful curation of chemical structures by normalization, registering the structures and resolving any …
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Availability of Original CPDB Data in Original Website Format
The Carcinogenicity Potency Data Bank or CPDB has long been an authoritative and trusted source of in vivo carcinogenicity data used in toxicological assessments worldwide. Unfortunately, for over 10 years the database has not been updated and all the original formatted and unaltered content is no longer publicly available. For many years, Leadscope has included …
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New SD file submission recommendation from the US Food and Drug Administration
Last month, we reviewed some of our Research Collaboration Agreement (RCA) activities with the US Food and Drug Administration (FDA).1 This included a joint project to develop an internal FDA/CDER system (based on the Leadscope technology) to enter, validate, and register chemicals linked to internal (Q)SAR consultation reports. This information, along with access to toxicity …
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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 …
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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 …
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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. …
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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 …
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