AI Based Molecule Generation

This module aims to generate novel, low-cost, and easily synthesized molecules using AI technology.

Unlike many AI molecule generation algorithms that primarily focus on activity without considering drug-like properties and synthesizability, this module prioritizes drug-likeness, ease of synthesis, and cost-effectiveness as core indicators. It directly generates molecules from procurable building blocks and provides a synthesis solution for each generated molecule. The synthesis solution includes the top 300 most frequently used reaction templates from over 1000 known reaction templates, based on more than 3 million explicit examples and expert-selected templates.

Additionally, over 500,000 procurable building blocks are prepared to match these templates, enabling efficient and accessible synthesis of the desired molecules. In practice, 70% of AI generated molecules can be synthesized within 3–4 steps under simple reaction conditions by cheap building blocks. A sample case of a synthetic pathway and template is shown in Figures S13 and S14 of the Supporting Information, respectively.

Create a task

This GIF shows the steps to create an AI based molecule generation task in MolProphet: