Desmond / FEP+
D.E. Shaw Research / Schrödinger
GPU-accelerated MD engine integrated with Schrödinger's platform. FEP+ is the industry gold standard for relative binding free energy predictions in lead optimization.
Best For
Late-stage lead optimization with FEP; enterprise pharma workflows
License
Commercial (FEP+ is expensive)
Strengths
- +FEP+ gold standard
- +100x CPU speedup
- +Integrated with Maestro/LiveDesign
Limitations
- −Highest cost in class
- −Vendor lock-in
- −FEP+ cost-prohibitive for startups
R&D Pipeline Coverage
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