Matgen

Step 1 Select PDB

Step 2 Pocket Setting

Step 3 Select Molecule

Screened library selection
Library :

The data of the public library is selected randomly from ZINC15 (Stering, et al, 2015) and 1000 records are included. The data of the test library is selected randomly from ZINC15 (Stering, et al, 2015) and 100 records are included.

My Library

Step 4 Select & Set App

Note：Select ＜ 3 options

Advanced Parameters (optional)

(A) The type of scoring function:

(B) The electrostatic preference of docked ligands:

(C) The hydrophobic preference of docked ligands:

(D) The intra-energy of ligand:

(E) The family competition (parameter in genetic algorithm):

(F) The flexible or rigid docking:

(G) The generation numbers (parameter in genetic algorithm):

(H) The number of predicted solutions for each ligand: 10 for general docking; 3 for screening. iGEMDOCK reports the solution with minimum energy from these solutions as the best pose of a ligand.

(I, J, k) The currently are assigned as 1 0 0 and these values are parameter in the genetic algorithm.

(G) The polution size(0~2000):

Score Functions (optional)

Default Dligand2

Step 5 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.