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Retrosynthesis Planning & Synthetic Accessibility | Constraint- & Cost-Aware Route Design

NTHRYS >> Services >> Academic Services >> Training Programs >> Bioinformatics Training >> Cheminformatics, QSAR & ADMET >> Retrosynthesis Planning & Synthetic Accessibility | Constraint- & Cost-Aware Route Design

Retrosynthesis Planning & Synthetic Accessibility — Hands-on

Design practical, procurement-aware retrosynthesis routes. In this hands-on module you will compare template-based vs template-free (ML) planners, encode constraints (building blocks, protecting groups, chemoselectivity) , score synthetic accessibility (SA/SCScore/RAscore) , and export a bill of materials with vendors and costs — all in a reproducible pipeline.

Retrosynthesis Planning & Synthetic Accessibility
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Session 1
Fee: Rs 21800
Retrosynthesis Foundations & Data
  • Reaction knowledge & templates
  • SMIRKS/SMARTS rules name reactions & disconnections data curation & atom-mapping
  • Planning paradigms
  • template-based vs ML/template-free single-target vs library planning one-step vs multi-step prediction
  • Toolchain & datasets
  • RDKit, AiZynthFinder, ASKCOS USPTO/NextMove-style sets BB catalogs (Enamine eMolecules)
Session 2
Fee: Rs 24800
Route Search, Constraints & Libraries
  • Search strategies & policies
  • MCTS/A* BFS heuristics retro-templates & priors forward-checks for feasibility
  • Synthesis constraints
  • building blocks & availability protecting groups & chemoselectivity incompatibilities & route depth
  • Library-scale planning
  • route re-use/merging diversity vs feasibility batchable steps
Session 3
Fee: Rs 27800
Synthetic Accessibility, Cost & Risk
  • SA metrics & feasibility scoring
  • SA score / SCScore / RAscore step count/branching penalties green chemistry flags
  • Costing & vendorization
  • building block pricing/lead time risk & alternative suppliers BOM generation
  • Forward prediction & checks
  • product likelihood (rxn models) condition suggestions (rules/ML) route robustness review
Session 4
Fee: Rs 31800
Mini Capstone: Route Plan & BOM
  • Create a full retrosynthesis plan
  • Theory + Practical
  • Constrain, score & vendorize
  • BB constraints & SA scoring cost/lead-time summary risk & alternatives
  • Deliverables
  • route tree & steps (PDF/HTML) BOM (CSV) with vendors configs/notebooks for reruns


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