ADMET Predictor® is a globally leading ADMET/PK property prediction software developed by Simulations Plus, Inc. in the United States. It is one of the most widely used ADMET/PK prediction tools by the FDA, EPA, China NMPA, pharmaceutical companies, and academic institutions. Users only need to input the chemical structure of a compound to rapidly and accurately predict various property parameters such as physicochemical properties, absorption, distribution, metabolism, excretion, toxicity, and bioavailability. The software supports standalone or local network installation, facilitating multi-user access (the number of concurrent users depends on the purchased licenses).
The ADMET Predictor (AP) platform is divided into four main components:
1. The first component utilizes AI algorithms and data from literature and pharmaceutical company (licensed) data to build approximately 175 ADMET property prediction models. It can predict compound physicochemical and biopharmaceutical properties, metabolic stability, metabolic sites, metabolites, and whether a compound is a substrate or inhibitor of transporters, as well as toxicity.
2. The second component provides users with user-friendly AI algorithms to build quantitative or qualitative QSAR models for activity or QSPR models for specific properties using experimental or literature data.
3. The third component integrates Simulations Plus's core technologies: the advanced compartmental absorption and transit (ACAT) model and physiologically-based pharmacokinetic (PBPK) modeling, enabling rapid and accurate prediction of in vivo PK profiles and parameters.
4. The fourth component offers straightforward drug design methods, including AI-driven drug design (AIDD) capabilities.
ADMET Predictor currently includes seven functional modules:
· Physicochemical & Biopharmaceutical Properties Prediction
· Metabolism & Metabolite Prediction
· Transporter Prediction
· Toxicity Parameter Prediction
· High-Throughput PK (HTPK) for rapid in vivo PK parameter prediction
· Self-Building Model Module
· AI-Driven Drug Design (AIDD) Module
GastroPlus is one of the most widely used PBPK/PBBM and formulation simulation software platforms globally, extensively applied by the FDA, EMA, China NMPA, Japan's MHLW, and major pharmaceutical companies. Its primary applications include:
1. Predicting the absorption of compounds in different species, identifying key factors affecting oral absorption (e.g., solubility, particle size, dose), and guiding formulation design.
2. Using in vitro physicochemical and physiopharmaceutical data to predict key PK parameters, PK profiles, and pharmacodynamic changes of drugs in the plasma and tissues of animals and humans.
3. Predicting changes in human PK/PD under varying conditions such as formulation, dose, food effect, physiological/pathological status, and population differences.
4. Establishing in vitro-in vivo correlation (IVIVC) models to guide the development of discriminatory dissolution methods and assist in formulation development and screening.
5. Conducting virtual bioequivalence (BE) trials to assess the likelihood of bioequivalence between test and reference formulations.
6. Investigating nonlinear absorption and metabolism processes and predicting drug-drug interactions (DDI).
7. Simulating concentration-time profiles of drugs in local regions and systemic circulation after administration via ocular, pulmonary, transdermal, intramuscular, buccal mucosal, intra-articular, and other routes.
8. Building PBPK models for monoclonal antibodies (mAbs) and antibody-drug conjugates (ADCs) to predict and study the complete disposition of these therapeutics in animals and humans.
For details on operations and usage, please visit the Medical Science Data Center.
