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December 2021: Nitrosamine Research
Event Description: Nitrosamines pose serious cancer risk in environment, food and as impurities in drugs. However, not all of them have the same carcinogenic potency. Nitrosamines pose varying degrees of cancer risk in environment, food and as impurities in drugs. However, it is a difficult task to determine potency of untested nitrosamines. Lack of adequate in vivo and in vitro carcinogenicity assay data is certainly a major challenge, but at the same time, carcinogenicity risk ofNitrosamines is considered to be related to their mutagenicity, metabolic profile, and physicochemical properties. Therefore, computational approaches are becoming a potential technique to relate structural features with carcinogenic potency.
In this session we will discuss research efforts in MultiCASE to develop databases, novel algorithms, and computational tools to handle this problem.
We have developed an analog based algorithm using structural environment of the nitrosamine functionality, i.e., local similarity. A special molecular fingerprint was developed which enables retrieval of relevant analogs, and gives indication of the carcinogenic potency of the query compound when combined with physicochemical properties and experimental carcinogenic potency of the analogs. We will discuss the merits and limitations of this approach and possible factors for consideration during expert review.
November 2021: The Role of Expert Review
Event Description: For 25 years, MultiCASE has developed cheminformatic tools for evaluating toxicity and metabolism potential for chemicals. Throughout that time, the MultiCASE ICH M7 Suite has become a robust collection of models and tools available to perform ICH M7 compliant risk assessments. In accordance with the ICH M7 guideline, both expert rule-based and statistical (Q)SAR methodologies are required to assess the DNA reactivity potential of a query chemical. Each (Q)SAR methodology produces an individual outcome related to the mutagenic potential of the impurity/query chemical. In some cases the individual model outcomes conflict with each other demanding further expert review to determine the overall classification. The MultiCASE Konsolidator tool provides a unique solution to settle conflicting calls from individual models used for ICH M7. This session will explore how the Konsolidator tool augments the expert review process to reach a better and informed decision for ICH M7 class assignment and regulatory submission.
Tuesday, June 29th, 2021 | 10am EDT
Event Description: Computational methods play an important role in determining the safety profiles of chemical compounds. By using in silico approaches to predict potential toxicities of compounds, one can dramatically reduce the cost and time in comparison to experimental testing. For the past 25 years, MultiCASE has developed cheminformatic tools intended to evaluate and explore the toxicity and metabolism potential for chemicals. Whether these tools are being used to search a database, screen a molecule for alerts, or making specific predictions, reports play a vital role in the interpretation, communication, and expert review of the results. This session will explore computational aspects of QSAR models and how model output augments the review process to reach a better and informed decision.
ICH Q&A Review | April 13th, 2021
Event Description: This latest series of ICH Q&A documentation serves to clarify the scope of the ICH M7 guideline. In this session, topics related to the use of QSAR systems and potential control strategies that were addressed in the latest June 29th 2020 Q&A version will be reviewed and discussed.Back to Event List
Presentations by both MultiCASE and Dalia Global.
This webinar will air twice, 5am EST and 10am EST, please attend the time most convenient to you.
Connect with us at an upcoming event
Open Tox 2021
Sept 20th- Sept 24th
Wednesday, September 23rd 3:00pm-4:50pm
Computational Approaches in Predicting Toxicity Endpoints
Session Chair: Roustem Saiakhov, MultiCASE, Inc.
Eurotox Virtual Meeting
Sept 27-Oct 1 2021
Wednesday, September 29th:
MultiCASE Industry Symposium: A Discussion of Computational Approaches
for Assessing Carcinogenicity Risk Levels of Nitrosamines
Nitrosamines pose serious cancer risk as impurities in pharmaceuticals or as environmental and food contaminants, however, not all of them have the same potential to cause cancer.
Therefore, different Nitrosamines should not be treated equal in devising controlling steps.
Lack of chronic carcinogenicity data is a major challenge, but at the same time carcinogenicity risk of Nitrosamines is considered to be related to their bacterial mutagenicity, metabolic profile, and physicochemical properties. Various computational approaches can be utilized to relate structural features with their ability to cause cancer.
In this session we will discuss different data collection and research efforts in MultiCASE to develop databases, novel algorithms, and computational tools to help to handle the problem.
Back to Event List
Wednesday, September 29th:
Poster P15-12 Christa Hennes Award Finalist
Improved (Q)SAR Model for Cholestasis Built with FDA Drug Label Data