Enhancements in key models power HT-PBPK simulations and AI-driven drug design with unprecedented performance and accuracy
Simulations Plus, Inc, a leading provider of biosimulation, simulation-enabled performance and intelligence solutions, and medical communications to the biopharma industry, announced the release of version 12.0 of ADMET Predictor® (AP12), its flagship machine learning (ML) modeling platform for the discovery, design, and optimization of new molecules.
AP12 includes:
- Enhanced Models: New and expanded models offer greater predictive accuracy, with an average 30% increase in training set sizes, for microsome and hepatocyte clearance, protein binding, biorelevant solubilities, MDCK-LE/PAMPA permeability, and more.
- High-Throughput Pharmacokinetics (HTPK): New options for solution dosing, adjusted free fraction outputs, and species-specific simulations enhance the flexibility and precision of HTPK studies.
- Artificial Intelligence-Driven Drug Design (AIDD): Integration of 3D shape matching and tissue sensitivities (based on tissue Kp values) as new objectives, facilitating innovative lead optimization processes.
- New DILI Module: Introduction of the first drug-induced liver injury (DILI) endpoint models to support high-throughput (HT) DILIsym® predictions in early drug development.
- Boosted ANN Regression Models and added 37 new descriptors in ADMET Modeler™.
- General Usability and Informatics Improvements.
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Dr. David Miller, Vice President of Cheminformatics, said: “ADMET Predictor 12 features substantial advancements in the critical components required to build high-quality machine learning models. This upgraded version integrates new premium data, novel descriptors, and robust algorithms that will increase our customers’ ability to predict with confidence. These enhancements reinforce our commitment to providing state-of-the-art tools for the scientific community.”
“Based on feedback from our customers, we are improving the accuracy of essential models as well as extending the software’s capabilities for integration and automation within existing workflows,” added Dr. Eric Jamois, Director of Key Accounts and Strategic Alliances. “The advances embedded in AP12 deliver downstream benefits in HTPK, AIDD, and now, HT-DILI. We are constantly innovating to take drug discovery research to the next level and are very excited to introduce this new version to our growing user community.”
Source: Businesswire
