Pauling is purpose-built for computational drug discovery -- conversational AI that runs docking, MD, ADMET, pocket detection, and quality control as integrated pipelines, every default tuned for comp chem. Not a general-purpose platform -- a drug discovery machine. DeepOrigin provides cloud infrastructure and tools for computational biology broadly; drug discovery workflows are assembled from modular tools and notebooks.
| Category | Pauling | DeepOrigin |
|---|---|---|
| Focus | Purpose-built for computational drug discovery | General-purpose computational biology and data platform |
| Docking | UniDock (GPU-accelerated Vina) -- 10M+ compound screens with validated scoring | Docking available through integrations, not a core pipeline |
| Molecular dynamics | Full GROMACS MD: ligand parameterization (ACPYPE), checkpoint/resume, MM-PBSA | MD capabilities through third-party tool integration |
| ADMET profiling | Integrated into discovery pipeline alongside docking and MD | ADMET available as part of broader biology toolkit |
| Pipeline integration | End-to-end: PDB prep, pocket detection (P2Rank), docking, MD, ADMET, QC -- single workflow | Modular: assemble workflows from individual tools and notebooks |
| Cloud infrastructure | Google Cloud Dataflow with Apache Beam -- auto-scaling to hundreds of workers | AWS-based cloud infrastructure with managed compute |
| Quality control | MolProbity (structure validation) + PoseBusters (pose QC) built into every pipeline | QC depends on which tools you integrate |
| Interface | Conversational AI -- describe drug discovery experiments in natural language | Web platform with notebooks, dashboards, and API access |
| Domain expertise | Every default, validation step, and workflow tuned for drug discovery | Broad: genomics, proteomics, drug discovery, general biology |
| File format handling | Automatic: PDB, PDBQT, SDF, MOL2, CIF, SMILES -- chemistry-aware conversions | Format handling depends on integrated tools |
| Scaling | Designed for 10M+ compound screens on managed cloud GPUs | Cloud scaling for general computational workloads |
| Cost | Pay-per-use compute, no license fees | Subscription + compute costs |