Notice ID: FDA-SOL-75F40123Q00290
Description
The contractor shall provide the brand name or equal MultiCASE software, CASE Ultra and META Ultra, to continue to enhance the CTP/OS/DNCS’ capability in computational toxicology to predict and assess the potential toxicity of chemicals used in tobacco products for which no, or only limited amounts, of toxicology data are available.
The specific salient characteristics / brand name or equal requirements. The Contractor shall be capable to provide the following:
- Identify and systematically generate a list of chemical fragmentsthat are biologically active from a training set of non‐congeneric data in order to automatically create and validate local and global (Q)SAR models using automatic computation of chemical fingerprints with machine learning methods
- Estimate the applicability domain of a chemical using structural fragments among the training set after it generates a (Q)SAR model prediction and inform users of the feedback about whether a new queried structure lies inside or outside the applicability domain based on active or inactive alerts
- Ability to predict acute respiratory toxicity, mutagenicity, and carcinogenicity endpoints using validated (Q)SAR methodology
- Ability to rapidly develop, validate, and deploy computational predictive (Q)SARmodels
- Provide a user‐friendly graphic interface for model building and evaluation with easy access to chemical structures and properties
- Performfast substructure searching and provide structurally similar analogs to the query chemical based on known reactive and non‐reactive structuralmotifs
- Ability to automatically build (Q)SAR models using fragment size and a variety of physiochemical parameters including vapor pressure, charge, partitioning coefficient (LogP) and others
- Incorporate experimental data outcomes and references from data mining through integrated PubChem searching
