ADME / Toxicology & Activity Profiling

ADMET refers to the absorption, distribution, metabolism, excretion, and toxicity properties of a molecule within an organism. Optimizing these properties during early drug discovery is crucial for reducing ADMET problems later in the development process. Such early identification helps to make your research process more efficient and cost-effective by allowing you to eliminate compounds with unfavorable ADMET characteristics early on, and evaluate proposed structural refinements that are designed to improve ADMET properties, prior to resource expenditure on synthesis. Using the Pipeline Pilot Platform, automated, easy-to-use workflows can be created that streamline your ADMET analyses. Accelrys offers ADMET software solutions that provide six models to analyze ADMET characteristics:

• Absorption: Predicts Human Intestinal Absorption (HIA) after oral administration and reports a classification of absorption level.
• Aqueous Solubility: Predicts the solubility of each compound in water at 25°C and reports the predicted solubility and a ranking relative to the solubilities of a set of drug molecules.
• Blood Brain Barrier: Predicts the blood brain barrier penetration of a molecule, reports the predicted penetration as well as a classification of penetration level.
• Plasma Protein Binding: Predicts whether or not a compound is likely to be highly bound to carrier proteins in the blood.
• CYP2D6 Binding: Predicts cytochrome P450 2D6 enzyme inhibition and reports whether or not a compound is likely to be an inhibitor, as well as a probability estimate for the prediction.
• Hepatotoxicity: Predicts the occurrence of dose-dependent human hepatoxicity

Predictive Toxicology

QSAR-based systems can generate and validate accurate, rapid assessments of chemical toxicity solely from a chemical’s molecular structure. Unique among SAR-based technologies, Accelrys' predictive toxicology software employs robust, cross-validated models based on experimental data of highly consistent protocol. Included are tools that allow you to easily build molecules or queries from available fragment libraries and test for physical/chemical, environmental fate, ecotoxicity, toxicity, mutagenicity, and subchronic reproductive/development a characteristics.

Activity Profiling

Pharmacophore-based activity profiling allows researchers to easily apply all of the accumulated knowledge from past pharmacophore models to each and every new drug discovery project.  This not only helps guide drug discovery, but provides indications of future side-effects, toxicities, or maybe even alternate drug targets early and inexpensively in the drug discovery process.

Related Software and Services

• Discovery Studio Pharmacophore Modeling and Analysis Software includes an extensive tool set for pharmacophore modeling, conformational sampling, pharmacophore ranking, 3D database management, and more. Related Software modules include
  • Catalyst Structure Based Pharmacophore (SPB) with Ligand Profiler - allows you to easily panel a given ligand against any pharmacophore models
  • Inte:Ligand HypoDB Database - a database of highly curated pharmacophore models created from protein-ligand complexes in the PDB.  Continually being refined and updated at the University of Innsbruck, the database is the authoritative source for pharmacophore models.
• Discovery Studio TOPKAT Software uses robust, cross-validated models to allow you to produce accurate, rapid assessments of chemical toxicity solely from a chemical's molecular structure.
• Discovery Studio ADMET Software six different models to allow you to identify ADMET characteristics of potential drug candidates.
• The ADMET Component Collection allows you to generate automated, easy-to-use workflows to streamline your ADMET analyses
• Web Port for web development allows protocol based applications to be presented through a web interface that is intuitive and easy to use for the chemist, but still takes full advantage of the high-speed processing and automation that Pipeline Pilot provides.
• Contract Research & Scientific Consulting Services - through access to our full suite of software, the experienced computational scientists at Accelrys can collaborate with you with on your projects