To predict whether your chemicals are biologically active in a specific endpoint you must have a CASE Ultra Model for that endpoint. For example, to predict carcinogenicity in rodents you need access to one or more models for carcinogenicity. When you test a chemical against such model, our software CASE Ultra searches the structure of the chemical for the presence of one or more alerts. If an alert is present, then the chemical’s probability of being active is calculated, and if no alert is found CASE Ultra predicts the chemical as inactive. Typically a given alert will be found in some inactive molecules as well as active molecules. The distribution gives a statistical measure of the predictive value of the alert. For example, if the database contains 50 nitrosoamines, and all of these are active, then presence of the N-N=O alert is a very strong predictor of toxicity. On the other hand, if only half of the nitrosamines in the database are active and half are inactive, then we can only be 50% confident that chemicals containing N-N=O are active.
Our software programs CASE Ultra and META Ultra are very user-friendly, and a person who is familiar with common Windows-based desktop applications will have no difficulty using our programs. Some scientific background in organic chemistry, toxicology, and pharmacology can help interpret results.
Please contact us by phone, e-mail or by submitting the request form and we’ll send you a list of approximate prices for our software and databases. If you reach a stage where you have decided to purchase our products, contact us again with a specific list of what you want to buy and we will send a detailed price quote.
MultiCASE sells a one-year license for its software products, which includes the cost of upgrades, maintenance, and technical support. The license is for use on a single machine, although we can offer a discount for additional machines. Also, the license allows the program to be installed on a server and used by several users via remote desktop. Model bundles are sold for a one-time fee, but users may choose to purchase upgrades when they become available.
Yes, you can use our consulting services or purchase one of the lower-cost licenses, for example, pay per test license.
Our software programs run on Microsoft Windows family of operating systems, Windows 8 or higher, and Windows Server 2016 and newer versions are all supported.
Minimum system requirements are 64 bit machine, Windows 8 or higher with .NET 4.7.2 SP1, dual core processor, 120 GB hard drive, 4GB memory.
MultiCASE has a long-standing Research Collaboration Agreement (RCA) with US FDA Center for Drug Evaluation and Research (CDER) and worked together to build various CASE Ultra Models for mutagenicity, carcinogenicity in rodents, developmental and reproduction, maximum tolerated dose, and adverse effects.
Proprietary models contain some proprietary chemicals. The structures and names of the proprietary chemicals are removed. Users are unable to modify or add to the proprietary models. Non-proprietary models are fully accessible, and allow CASE Ultra users to know the identities and properties of every chemical.
There are multiple ways to extract knowledge from chemicals outside our training set to enhance models. If you’d like more information on data sharing, please contact us.
Yes, you can export all the alerts of a CASE Ultra model as an Excel spreadsheet or RTF file. To do this, right click on the model, select ‘Display Alerts’, and from the list of displayed alerts select ‘Export’.
An unknown fragment is a chemical feature that was not seen in chemicals of the training set of the model in question. If you test a chemical that contains an unknown fragment, CASE Ultra has no basis for deciding whether such fragment might cause biological activity. If the chemical does not contain any positive alert then the test chemical would be called ‘Out of Domain’. If you are testing a large and structurally diverse library of chemicals, then the model database must be correspondingly diverse. Otherwise, many of the tests will give ‘Out of Domain’ due to the presence of unknown fragments.
You can use an SD File for this purpose or create a text file with 100 rows (no headers), each row should have four tab-separated fields: 1. Registry Number (0 if not available); 2. Activity (0 if not available); 3. SMILES code; 4. Name of the chemical. There is no actual limit on the number of records for testing, but we recommend running a maximum of up to 10,000 chemicals at a time.
Mostly, yes you can continue to use the existing models. In some cases, if the older model becomes unsupported with the new version, it will become highlighted in red and you will need to reprocess it. Also, we will notify you if you need to reprocess the models or we will supply you the updated models.
DataKurator is a built-in tool in CASE Ultra to curate chemical structures before they are subjected to a test or used in model building.
Konsolidator is a CASE Ultra tool that generates supporting evidence required for expert review and regulatory submissions of in silico predictions. It takes test results from statistical and expert rule models and re-evaluates the alerts by running queries with a large database of chemicals. Request a demo for CASE Ultra to explore the Konsolidator Tool.