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Inferrence Drug Discovery
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Inferrence

AI-Powered Drug Discovery Platform

Discover, optimize, and validate drug candidates with AI

Dashboard

Overview of all your drug discovery projects

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Projects

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Create a project and start discovering compounds

Discover Compounds

Screen compounds against a target protein using ML-powered predictions

UniProt ID will be auto-resolved to fetch the protein sequence
Search Bioactive Compounds
Find known actives from ChEMBL database
Screen Your Library
Upload CSV with your compounds
Click to upload or drag and drop
CSV file, max 5,000 compounds
compounds.csv
0 KB
CSV Format Requirements
  • Required: Column named smiles or canonical_smiles
  • Optional: Column named compound_id or name for identifiers
  • Limit: Maximum 5,000 compounds per upload
Example:
smiles,compound_id
CCO,COMP001
CC(=O)O,COMP002
Download sample CSV (EGFR inhibitors)
Higher = stronger binding
Lower = safer (cardiac)
Lower = safer (liver)

Optimize Compounds

Generate improved variants via AI-guided scaffold hopping

Optimize multiple compounds
Batch Hits
Deep optimization of one compound
Single Lead
Choose compounds from your discovery results to optimize
Target: -
Available: -
Click to upload or drag and drop
CSV with SMILES column
compounds.csv
0 KB
CSV Format
  • Required: Column named smiles or canonical_smiles
  • Optional: Column named compound_id or name
Required when uploading CSV or entering SMILES directly
Balanced
Improve binding & reduce toxicity
Potency
Maximize binding affinity
Safety
Minimize toxicity risks
More variants = better coverage but longer runtime
Conservative (0.05) Aggressive (0.50)
Higher values produce more diverse but potentially less drug-like variants
Quick (1) Thorough (5)
More iterations explore further from the parent structure

Validate Compounds

Check synthetic accessibility, PAINS, novelty, docking and ADMET properties

From Results
Select from discovery/optimization results
Enter SMILES
Manually enter SMILES strings
Choose compounds from your experiments to validate
Type: -
Available: -
One SMILES string per line
Compounds with SA score above this will fail (lower = easier to synthesize)
Range: 0 - 12 (higher = stronger)
Range: 0 - 1 (lower = safer)
Range: 0 - 1 (lower = safer)
Lipinski rule: < 500 Da
Range: 0 - 1 (higher = drug-like)
Filter by mechanism

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Account

Manage your profile, settings, and preferences

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Usage Statistics

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Total Compounds

Job Status Breakdown

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Running 0
Failed 0

Preferences

Theme

Choose between light and dark mode

Compact View

Use smaller spacing for denser UI

Default Compounds View

Preferred view for compound results

Notifications

Job Completion

Notify when jobs finish

Email Notifications

Receive email when long jobs complete

Sound Effects

Play sounds for notifications

API Access Requires Upgrade

Programmatic API access is available on Researcher tier and above. Upgrade to unlock batch processing and automation.

API Key Management

API Access
Use your API key to access the platform endpoints programmatically. Keep this key secure.

Your API Key

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Last used: Never

This will invalidate your current API key. Update any applications using it.

Team Members

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Invite collaborators to share projects and results

Shared Projects

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Projects shared with you will appear here

Export Data

All Compounds (CSV)

Export all compounds with properties and predictions

All Compounds (SDF)

Export compounds in SDF format with 3D structures

Job History

Export all job metadata and parameters

Export History

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Your export history will appear here

Saved Searches

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Save compound filters and ChEMBL queries for quick access

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Active Sessions

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Danger Zone

Delete Account

Permanently delete your account and all associated data. This action cannot be undone.

Jobs

Track your discovery, optimization, and validation jobs

0 selected

Admin Dashboard

System administration, user management, and analytics

Compound Details

Full compound information

3D Structure Viewer

Docked pose visualization

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Docking Results

Affinity --
RMSD --
Interpretation --

Display Options

Select Compounds for Optimization

Click rows to select up to 5 compounds

0 / 5 selected

Select Compounds for Validation

Click rows to select compounds to validate

0 selected

Job Progress

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You can close this window. Track progress on the Jobs page.

Select Experiment

Search and select from your completed experiments

Select PDB Structure

Click a row to select a structure for docking

None selected
Fetching PDB structures...
No PDB structures found for this protein
Enter a PDB ID manually above

Binding Site Configuration

How should we determine the docking site?

Use Co-crystallized Ligand
Auto-detect binding site from ligand in PDB structure (recommended)
AI-Predicted Binding Site
Use machine learning to predict the binding pocket
Enter Coordinates Manually
Specify X, Y, Z center coordinates
The docking box will be centered on this ligand
Enter the center of the docking box in Angstroms
Box dimensions in Angstroms (default: 20x20x20)
Docking will run automatically
Compounds will be docked using AutoDock Vina. This may take several minutes depending on the number of compounds.

Choose Your Plan

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