Drug Discovery Pipeline
Select a step to begin your analysis workflow.
target
Step 1Target Preparation
Prepare protein target for docking simulations.
library_books
Step 2Library Curation
Curate and prepare compound libraries.
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Step 3Filter Gate
Apply ADMET, Lead-like, and PAINS filters.
biotech
Step 4Docking
Run DiffDock molecular docking simulations.
assessment
Step 5Rescore
Re-score docking poses with GNINA.
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Step 6Select Candidates
Select top candidates for MD simulation.
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Step 7MD Simulation
Run molecular dynamics simulations.
description
Step 8Report
Generate comprehensive analysis reports.
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Quick Stats
Active Projects3
Compounds Screened1.5M
GPU Hours Used342h
Running Jobs2