Platform>PROTAC AIMD

PROTAC AIMD

From The Mind Come Drugs of the Future

STEP 01

E3 ligase (E3 Binder) + Target protein (Warhead)

  • 1

    Virtual screening proper pose of E3 binder and warhead via MIND - QM/MM and MIND - AIMD platform

STEP 02

Linker Screening and Optimization

  • 1

    Generating candidate binding modes via E3 Ligase−Target Protein docking

  • 2

    Virtual screening proper distance of linker from Linker DB

  • 3

    Optimizing conformation of linker

STEP 03

Molecular Dynamics Simulation

  • 1

    Molecular dynamics simulation for ternary complex in biosimilar environment

STEP 04

Automated Post-MD Analysis

  • 1

    Analyzing binding affinity of PROTAC−Protein