03. What sets AIDD-Powered Drug Discovery apart
  • Industry-best ADMET and HTPK predictions

    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.

  • Transparent model performance characteristics

    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.

  • Incorporation of user-generated models

    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.

  • Stability and flexibility

    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.

  • Ability to interface with other programs

    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.

  • Experience, experience, experience

    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.

04. Client Success

The original, semi-automated AIDD functionality was developed and validated in collaboration with GlaxoSmithKline and several other partners. The methodology and results can be read in the open access publication from Clark et al. in 2020.

More recently, a large pharmaceutical client was interested in designing new molecules that had an activity below 50 nanomolar for a specific target in the company’s therapeutic program of interest. We collaborated with them to develop and evaluate the AIDD module to meet their development needs.

Nearly 30 percent of the molecules designed by AIDD met their goal, with potencies as low as 16 nanomolar. Furthermore, rat and human microsomal clearance measurements for the compounds were accurately predicted, illustrating the potential for integrating physiologically-based pharmacokinetic (PBPK) modeling within the AIDD module and reliably applying systemic exposure considerations during lead compound selection. A manuscript reporting the details of this validation of the AIDD module is in preparation.

We are currently engaged in several internal projects and external collaborative research agreements to develop novel small molecules for a range of targets, the details of which will be reported in the coming months. If you would like to be part of our next success story, connect with one of our experts to discuss your drug discovery and development journey.

05. Experts
Meet the Experts
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