config.txt

# The choice of the docking method
# Possible choices:
# AutoDock-Koto, AutodockVina_1.2, AutodockZN, EquiBind, FRED
# FitDock, GalaxyDock3, LigandFit, LightDock, M-Dock
# MCDock, MM-GBSA, PLANTS, PSOVina, RLDock
# SEED, adfr, autodock_cpu, autodock_gpu, AutodockVina_1.1.2
# dock6, flexx, glide, gnina, gnina-scoring
# gold, gwovina, iGemDock, idock, ledock
# molegro, nnscore2, qvina, qvina-w, rDock
# rf-score, rosetta-ligand, smina, smina-scoring, vina
# vina_carb, vina_xb, CovDock, GlideSP, GlideXP, GlideHTVS
# The choice of the scoring function
# Possible choices:
# nnscore2, rf-score, smina-scoring, ad4_scoring, vinandro_scoring
# vina_scoring, gnina_scoring, chemplp_scoring, PLP_scoring, PLP95_scoring
# contact_scoring, continuous_scoring, grid_scoring, 
# asp, chemscore, goldscore, plp, mm_gbsa_scoring, Hawkins_gbsa
# Please note: different pose prediction/docking methods can be combined with scoring functions.
# For example: ’qvina+nnscore2’.
# For supported choices/combinations please see the VirtualFlow homepage.

program_choice=qvina

# The x,y&z coordinates of the center of the docking space. The binding space describes the location where a molecule
# is allowed to bind.
center_x=-17.820
center_y=16.140
center_z=-18.643

# The size (in Angstroms) of the docking space in the x,y&z directions.
size_x=20
size_y=20
size_z=20

# How many poses to search for, providing a limit to the maximum number of iterations that a docking program performs in
# search for good poses
# Large exhaustiveness settings lead to increased computational costs.
exhaustiveness=10 


# Molecule (either a string in smiles, selfies or amino-acid sequence) to be used for docking
# If the is_selfies=True, or is_peptide=True, a conversion from selfies->smiles
# and aa-sequence->smiles is performed. 
smi=C1=CC(=CC=C1CSCC2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)O)Cl 
is_selfies=False
is_peptide=False


# Location to the prepared receptor file
#  The receptor needs to be in the correct format, supported by the user's selected docking program.
#  Additionally, the file needs to be present in the config directory.
receptor=./config/5wiu_test.pdbqt