Simulations Plus

AIDD builds ADMET and HTPK predictions into the generative process. It leverages two of the company’s core software products: its top-ranked, fully validated ADMET Predictor®, which takes molecular structures as inputs and uses machine learning (ML) technology to predict different properties for those molecules, in combination with its widely-used and flagship GastroPlus® software, which simulates the behavior of compounds in virtual animal and human models to predict absorption and systemic exposure. Best-in-class downstream parameters are all built into the compound generation process.

For each of our models we provide the size of the training and test sets, performance characteristics, and confidence estimates. Unlike other companies, you can judge for yourself the quality of each model going into the predictions involved in the AIDD generative process.

Have a model that isn’t included in our platform? Have a model that you like better than our equivalent? Great! AIDD makes it easy to import your model and use it as one of the parameters for compound optimization.

AIDD resides within a validated, commercially maintained platform (ADMET Predictor). It can be run interactively with all major cheminformatic functionalities, aiding experienced medicinal chemists in their evaluation and selection process. The design and workflows are intuitive, and the learning curve is minimal, making it appropriate for those new to in silico drug design as well as experts.

AIDD can incorporate scores from external programs like GLIDE, GOLD, AutoDock, and others into the generative selection process. Conversely, AIDD is designed to be easily integrated with other off-the-shelf applications or custom designs built within a company. You can build APIs to link your databases or develop workflows to meet your specification. You can even use your own familiar graphical user interface if you like.

The last few years have seen an explosion of companies using AI and ML techniques to design and optimize small molecules. Simulations Plus has been working in the field for more than 25 years. During this time, we have established the largest, best-curated datasets from which we build our models. We incorporate these models into the generation of novel small molecules in our AIDD platform, providing a depth and breadth of information that no other company can offer. Our team includes computational and medicinal chemists, cheminformatics specialists, and drug development professionals with decades of experience, all here to facilitate your drug discovery and development journey, either by supporting your use of our software or by performing your drug discovery program for you as a collaborative service.