We present RetroSynFormer, a novel approach to multi-step retrosynthesis planning. Here, we express the task of iteratively breaking down a compound into building blocks as a sequence-modeling problem and train a Decision Transformer-based model.
The AI retrosynthesis tool AiZynth has made positive impacts on AstraZeneca drug discovery projects. This opinion provides some examples and discusses how AI retrosynthesis fits into pharmaceutical research.
This work presents a novel strategy for human-guided multistep retrosynthesis via prompting, using a disconnection-aware transformer and multi-objective Monte Carlo Tree Search.
A simple method to calculate a similarity metric between two synthetic routes, based on bonds formed and grouping of atoms in the target compound.
NNAA-Synth is a synthesis assistance tool for SPPS-compatible non-natural amino acids that integrates protection strategies and evaluates reaction feasibility.