USW
Drug DiscoveryVirtual ScreeningMediumSeed

Structure-based virtual screen for a kinase inhibitor

Dock a compound library against a kinase pocket and triage hits by affinity and ADMET.

Dr. Aiko Tanaka
Center for Drug Discovery
Ultra-large library docking for new chemotypes
Nature · 2023
~10 h
registered 2025-09-28
dockingscreeningADMET

End goal

Deliver a 20-compound hit list with ≥ 5× enrichment of true binders.

Overview

The agent prepares the receptor, docks a library, rescoring top poses, and filters by predicted ADMET to nominate a synthesizable hit list enriched for true binders.

Tools allowed

3
AutoDock Vina·TerminalDiffDock·HPCADMET-AI·Web API

Workflow

2-step protocol

Each step is verified against the scientist's targets. Open any simulation to test it live.

  1. 1

    Dock library

    Step 1 / 2

    Dock and rescore the compound library.

    Protocol

    1. aPrepare receptor.
    2. bDock library.
    3. cRescore top poses.

    Targets

    Hit enrichment≥5×
    Expected output

    A ranked pose list with affinities.

    Simulations · click to test

    output carries into step 2
  2. 2

    ADMET triage

    Step 2 / 2

    Filter hits by predicted developability.

    Protocol

    1. aPredict ADMET.
    2. bFilter and nominate.

    Targets

    Hit-list size≥20compounds
    Expected output

    A filtered, synthesizable hit list.

    Simulations · click to test