Agents
Turn ideas into experiments.
Delegate execution so your team focuses on the science that matters.
Agent
9 activeToday
KRAS G12C covalent fragments
Docking 1,200 warheads·Analyzing · oncology-2026
PD-1 / PD-L1 cyclic peptides
Planning next steps·Planning · immuno-discovery
GSK-3β CNS leads
ADMET filtering 47 hits·3 models · cns-pipeline
FLT3-ITD repurposing sweep
12 candidates ranked·Complete · aml-discovery
This Week
EGFR T790M selectivity sweep
47 analogs · +12 / −3 · oncology-2026
JAK2 V617F off-target panel
Kinome panel · +89 / −4 · jak-program
Antibody developability triage
32 mAbs · +18 / −2 · biologics
Solubility rescue for LR-104
12 analogs · +6 / −1 · lead-opt
Allosteric pocket search · BRAF
Cryptic site scan · +1 site · braf-allo
Everywhere your science lives
One agent across every surface.
Web App
Plan, run, review — in one workspace.
from vecura import Agent
a = Agent()
a.run(
"screen 500 ZINC"
)
Python SDK
Run agents from any notebook or script.
vecura.run("dock")
Jupyter
Drop results straight into your analysis.
Vecura
KRAS run done — 12 leads, 3 flagged.
Slack & Teams
Get results where your team already talks.
Understands your science, no matter the target
Vecura learns the structure, the literature, and your team's conventions before it picks up a single tool.
Fold target — KRAS G12C
Editing files · OpenFold
Dock fragment library
Running · AutoDock-GPU
ADMET sweep on hits
Writing report · ADMETlab 3
Literature cross-check
Pending · PubMed-RAG
Parallel subagents
Independent agents explore your target in parallel — each using the best tool for the question it's answering.
“What's known about covalent KRAS G12C inhibitors?”
Knowledge indexing
Vecura indexes literature, internal SAR notes, and prior runs — citing every source it used to answer.
Always check hERG, Ames, CYP3A4 before ranking
Discovery team
Prefer Enamine REAL for fragment libraries
Med chem
Exclude PAINS, Brenk, and assay-interference scaffolds
Lab-wide
Flag any hit overlapping Pfizer 2024 IP space
Legal · all programs
Team rules
Teach Vecura your lab's conventions — preferred libraries, mandatory safety checks, IP exclusions.
Spans the full discovery lifecycle
From clarifying the question, to generating candidates, to chasing down why something didn't work.
What ΔG cutoff should I use for hit selection?
Should I include covalent warheads, or non-covalent only?
Run ADMET on all hits, or only those passing ΔG cutoff?
Plan
For ambiguous goals, Vecura asks clarifying questions, agrees on a protocol, then runs it.
| VC-A-1042 | −F → −Cl | −9.8 |
| VC-A-1058 | Pyridine → Pyrimidine | −9.5 |
| VC-A-1071 | Add −OMe at R3 | −9.2 |
| VC-A-1083 | Tert-butyl → cyclopropyl | −8.9 |
Design
Propose analogs, optimize for selectivity or ADMET, and explore new scaffolds — all with rationale.
Re-checked docking pose convergence
→ Top pose stable across 3 seeds
Re-ran ADMETlab with extended endpoints
→ hERG re-flagged at 5 μM threshold
Searched literature for hERG-prone scaffolds
→ Quinoline core known liability
Validate
When a hit fails, Vecura traces it back — re-running tools, checking the literature, naming the cause.
Equipped to do real science
Vecura runs tools, ingests your data, and keeps every step reproducible.
$ vecura.dock(target="6OIM", lib="zinc22")
# Spawning AutoDock-GPU container...
# Docking 1,200 fragments on 4×A100
✓ 47 hits passed ΔG < −7.5 (4m 18s)
$ vecura.admet(hits)
✓ 31 / 47 cleared safety panel
Run tools
Docking, folding, ADMET, MD — Vecura runs them in isolated, GPU-backed containers. No setup.
Add context
Point Vecura at exact PDBs, SMILES, sequences, papers, or internal docs with @-mentions.
Started KRAS G12C run
Jan 8
Added covalent warhead filter
Jan 12
Expanded library to 1,200 fragments
Jan 18
ADMET sweep complete
Yesterday
Filtered hERG-prone scaffolds
3h ago
Top-12 leads exported
Now
Snapshots & reproducibility
Every run is versioned — see exactly what tool, model, and parameters produced any result. Roll back anytime.
Extend with tools and workflows
Give Vecura your existing context, and add custom capabilities for your lab.
Plugins
One-click connectors to Benchling, Schrödinger, Dotmatics, and the rest of your lab's stack.
/fragment-growth
Grow a fragment with R-group enumeration
/admet-triage
Apply our lab's 6-endpoint safety panel
/selectivity-sweep
Run target across the full kinome panel
/ip-check
Cross-check leads against patent landscape
/synth-tractability
Score retrosynthesis difficulty
Skills
Bundle your lab's SOPs into reusable slash commands. Anyone on the team can invoke them.
MCP
Connect proprietary tools, internal databases, and custom models via the Model Context Protocol.
From the people running the experiments
“Our team spans medicinal chemistry, biology, and comp chem. Vecura is the first tool that actually works for all three without specialised setup. We've gone from hand-rolling pipelines to running entire campaigns through one workspace.”
Head of Discovery
Series A biotech
“I used to spend half my day formatting outputs between tools. Vecura just handles it — I describe the experiment and get back ranked hits with safety flags already attached.”
Computational Chemist
Oncology biotech
“The ADMET integration alone saves us from wasted screening cycles. We know which leads are viable before we ever touch the bench.”
Drug Discovery Scientist
Mid-size pharma
“What used to take a week of script-wrangling — fetching structures, running docking, filtering, summarizing — Vecura does in an afternoon.”
Structural Biologist
Academic lab
“The agent doesn't just run models — it reasons about which model to use and why. That's the part that surprised me most.”
Bioinformatics Lead
Research institute
“I can ask it to screen a target, generate a brief, and flag literature conflicts — all in one conversation. It's like having a computational collaborator available at 2am.”
Principal Scientist
Drug repurposing startup
Insights & updates
May 29, 2026·de-novo-drug-design
Streamlining Molecular Design: REINVENT 4 is Now Available on Vecura
May 29, 2026·generate_protein_sequence
Revolutionizing Protein Discovery: BindCraft Now Available on Vecura
May 29, 2026·molecular-dynamics
High-Performance Molecular Dynamics with GROMACS Now Available on Vecura
May 28, 2026·drug-discovery
AEV-PLIG for Rapid Binding Affinity Prediction is Now Available on Vecura