Elix Launches Customized Configuration and Trial Period Offering of Elix Discovery™, an AI Drug Discovery Platform with New Features

Elix, Inc., an AI drug discovery company with the mission of “Rethinking Drug Discovery” (CEO: Shinya Yuki / Headquarters: Tokyo; hereinafter “Elix”),  is pleased to announce the launch of customized configurations and a trial period offering for the AI drug discovery platform “Elix Discovery™”, along with new features for enhanced molecular generation. 

Elix Discovery™ is a software platform for AI drug discovery that enables property prediction and molecular design with an intuitive user interface designed for chemists. Since its launch in June of last year, Elix Discovery™ has seen significant updates in both its delivery methods and feature offerings.

1. Customized Configuration
Elix Discovery™ can be provided in a variety of ways to match specific client needs. Elix offers plans that include Elix Discovery™ plus consulting and implementation support, as well as plans that offer only specific features according to clients’ needs, such as predictive models or generative models. Elix also offers a plan that only provides the backend of Elix Discovery™ without the GUI, for use from the command line or in custom scripts and Jupyter Notebooks by computational chemistry and data science teams. All plans come with implementation support. If clients only want some of the features of Elix Discovery™, Elix can integrate it with clients’ existing systems or implement additional features. This is also suitable for replacing part of a client’s existing system that has become difficult to use.

2. Trial Period Offering
Elix offers Elix Discovery™ on a trial basis for approximately one to three months. All of the features available on Elix Discovery™ can be used during the trial period, even if a custom set of features is planned at the time of subscription. The trials are available on both cloud and on-premise (self-hosted) servers and are subject to charges.

3. New Features Added
Since the launch of Elix Discovery™ in June of last year, substantial updates have been implemented to bring numerous new features to the platform and improve existing ones. Here are some highlights of new features that have been added.

a. Structure-Based Drug Design (SBDD)
Elix Discovery™ supports SBDD, enabling incorporation of docking scores and pharmacophore models into generative models to guide drug design. Docking simulations can be run directly on Elix Discovery™ with GPU acceleration using multiple simulation engines, including 3rd party commercial docking software. Docking scores and pharmacophore models can be used to train generative models, optimize compound structures, and filter generated compounds to focus only on those with promising results. It is also possible to visualize the compound docking results directly on Elix Discovery™, allowing users to see interactions between ligands and specific amino acid residues in interactive 2D and 3D formats. 

b. Human-in-the-Loop
In order to incorporate domain expertise of medicinal chemists into generative models, Elix Discovery™ now supports a Human-in-the-Loop feature. This feature allows chemists to evaluate generated molecules and guide subsequent molecular design based on that evaluation. Elix believes that the knowledge and experience of chemists are critically important, and that AI and machine learning alone cannot solve the challenges of drug discovery. However, it is difficult to establish hard rules based on this knowledge, since opinions and expertise can vary amongst chemists. By utilizing Human-in-the-Loop, the strengths of AI and machine learning models can be combined with the specific domain expertise of a chemist to achieve better outcomes based on the goals and insights of a project.

Elix remains committed to contributing to solving drug discovery challenges through the Elix Discovery™ platform, and looks forward to working with you to achieve positive outcomes.

For inquiries regarding customized offerings and trials, please contact: bizdev@elix-inc.com

About Elix, Inc.
Elix, Inc. is an AI drug discovery company with the mission of “Rethinking Drug Discovery.” The company is developing its business for pharmaceutical companies, universities, and research institutions by focusing on machine learning to reduce the enormous cost and time involved in drug discovery and improve its success rate. Visit https://www.elix-inc.com/ for more details.

Reference: Image of Elix Discovery™ customized offerings

Example of using “Generative Models” of Elix Discovery™

Reference: Elix Discovery™ New Feature Screens

Visualization of the interactions determined by a docking simulation (2D)
Visualization of the interactions determined by a docking simulations (3D)
Pharmacophore model set up screen showing specified interactions
Generated compounds can be filtered by molecular descriptors and parameters such as docking scores
Evaluation of compounds on a five point scale using the Human-in-the-Loop feature