Matgen

Step 1 Select PDB

Example 1: Input Results

Example 2: Input Results

Step 2 Pocket Setting

Step 3 Select Molecule

Screened library selection
Library :

Note: 100,000 molecules selected in order from "All Purchasable" subset of ZINC database

My Library

Step 4 Email Inputing

Email :

Note　：　The job_id will send to your email address after submitting your job. you can view the job'result by the job_id.

add H and rotate and flip NQH groups

add H and rotate groups with no NQH flips

add H, including His sc NH, then rotate and flip groups

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Molecular Weight (MW)

Hydrogen Bond Acceptors (HBA)

Partition Coefficient (SlogP)

Hydrogen Bond Donors (HBD)

Topological Polar Surface Area (TPSA)

Rotatable Bonds (RotB)

Molecule List

Docking Score

Docking Score

Download the receptor.zip Download

Download the min_conf.zip Download

Download the ligand.zip Download