Integrations

DrugSynq fits your chemistry stack.

Submit jobs from Schrödinger Maestro, PyMOL, Jupyter notebooks, or any system via our REST API. Results arrive in the format your pipeline already expects.

Supported Integrations

Connect once, use everywhere.

Schrödinger Maestro

Export ligand SDF from Maestro, submit to DrugSynq FEP via the Maestro Python API, and view ΔΔG results as a heat map within the native workflow.

Plugin available

Python SDK

Full Python SDK with typed dataclasses, async job polling, and one-line result export to pandas DataFrames or SDF files. Installable via pip.

pip install drugsynq

AWS HPC

Scale FEP jobs across AWS ParallelCluster or EKS. Docker images published for every DrugSynq release. Native IAM credential support.

Cloud-native

Google Cloud / GKE

Helm chart for GKE deployment. GPU node pool auto-provisioning. GCS native checkpoint storage. Workload Identity for secure service account binding.

Cloud-native

Jupyter Notebooks

Native Jupyter widgets for 3D ligand pose visualization, ΔΔG heatmaps, and ADMET radar overlays. Works in JupyterLab and Google Colab.

Interactive

RDKit / OpenBabel

Accept and emit RDKit mol objects directly. Compatible with OpenBabel SDF, SMILES, and InChI inputs. No format conversion scripts needed.

Chemistry toolkits

REST API

Submit from anywhere.

The REST API accepts standard SMILES + receptor PDB. Each response includes the job ID for async polling and a webhook URL for push notification when results are ready.

Bearer token authentication — generate per-project tokens from the dashboard
Webhook callbacks when FEP or ADMET job completes
OpenAPI 3.1 spec — import directly into Postman or generate typed client
Results include ΔΔG ± σ, ADMET flags, and ranked compound list

Get API access

api.drugsynq.com — REST

# Submit FEP perturbation job
$ curl -X POST https://api.drugsynq.com/v1/fep/submit \
  -H "Authorization: Bearer $DSQ_TOKEN" \
  -d '{"receptor":"1E66","perturbations":[["CPD-001","CPD-002"],["CPD-001","CPD-003"]],"lambda_windows":12}'

{"job_id":"fep-e8a3f1c","status":"queued","eta_min":47}

# Poll for results
$ curl https://api.drugsynq.com/v1/fep/fep-e8a3f1c
{"status":"complete","results":[
  {"pair":["CPD-001","CPD-002"],"ddG":-1.24,"sigma":0.18},
  {"pair":["CPD-001","CPD-003"],"ddG":+0.87,"sigma":0.22}
]}

Get Started

Ready to connect your pipeline?

Request API access Platform overview