Simulations Plus (SLP) Status update summary

Key product enhancements and scientific advances

• ADMET Predictor 14 introduces new predictive models and descriptors to better address beyond rule of five (bRo5) molecules, such as PROTACs and macrocycles, improving predictions for solubility, permeability, and pharmacokinetics.

• New models for EPSA, ChromLogD, and ChameLogK assays enable more accurate in silico predictions for properties critical to bRo5 drug candidates.

• Updated ADMET risk scoring now accommodates bRo5 molecules, reducing penalties for PROTACs and macrocycles and integrating new assay predictions.

• High-Throughput PK (HTPK) module enhancements include improved PK simulations for bRo5 compounds, advanced logging, and parameter sensitivity analysis for large datasets.

• Command line and REST API updates provide expanded automation, new endpoints, and a command line version of ADMET Modeler for custom model building.

AI-enabled platform and workflow automation

• S+ Composer, an agentic AI front-end, allows users to interact with ADMET Predictor via natural language prompts, automating complex workflows and report generation.

• The platform integrates validated scientific engines, LLMs, and external databases, ensuring reliable results and extensibility for future capabilities.

• Composer can autonomously process hundreds of compounds, perform multi-step analyses, generate publication-ready plots, and produce comprehensive markdown reports.

User experience and accessibility improvements

• Enhanced logging and archiving features in HTPK ensure reproducibility and traceability of simulation settings and results.

• New user interface options streamline loading and running saved simulation settings, and parameter sensitivity analysis is now available for multiple compounds in the GUI.

• Expanded REST API endpoints and installer resources facilitate integration with existing cheminformatics infrastructures.