AI-Based Retrosynthesis Tools

IBM RXN for Chemistry : Cloud-based, free to use; transformer neural models for forward & retrosynthesis.
ASKCOS (MIT): Automated synthesis planning, reaction prediction, condition recommendation.
AiZynthFinder : Monte Carlo tree search, template-based retrosynthesis; lightweight and customizable.
DeepRetro : GitHub project using recursive neural networks for multi-step retrosynthesis.
Retrosim /NeuralSym : Template-based and neural network retrosynthesis benchmarks.
RXNMapper (IBM) : Free atom-mapping tool, often used alongside retrosynthesis workflows.

💼 Paid / Commercial Tools

Synthia™ (Merck, formerly Chematica): Expert-curated rules + AI; industrial-grade retrosynthesis with patented strategies.
ChemAIRS® (Chemical.AI): Diverse synthetic strategies, impurity prediction, process chemistry optimization.
Spaya (Iktos): AI-driven retrosynthesis with synthetic accessibility scoring; drug discovery focus.
PostEra Manifold: Retrosynthesis integrated with medicinal chemistry design; used in collaborative pharma projects.
ChemAI : Multi-route generation, mechanism visualization, reagent/catalyst suggestions. visualization, reagent/catalyst suggestions.

Target Identification & Proposals: Discovery of novel therapeutic targets with structured, strategic research plans.
Chemistry & Patent Analytics:
Expertise in synthesis, medicinal chemistry, SAR evaluation, hit-to-lead optimization, and intellectual property insights.

Pre‑Industrial Trainings: Industry‑focused courses/traionings in pharma, organic synthesis, medicinal, and analytical chemistry tailored for graduates and postgraduates.
Lab Safety Trainings Focused training on chemical handling and safety, emergency protocols, and compliance through interactive workshops.