Compound database and library

Pubchem Pubchem.ncbi. nlm.nih.gov/

ZINC Zinc.docking. org/
ChemBl www.ebi.ac.uk/ chembl/
Chembridge https://chembridge.com/
FCH http://fchgroup.net/screening-
compounds.php
OTAVA https://www.otavachemicals.com/
ENAMINE https://enamine.net/compound-libraries
Asinex

ADMET and Lipinski Ro’5 filter

Faf Drugs 4 Oral bioavalability and Lipinski Rule

of 5 filter (https://mobyle2.rpbs.univ-
paris-diderot.fr/cgi-bin/portal.py#jobs::
FAF-Drugs4.K09530622520924)
Datawarrior software Druglikeness, Ro’5 filter and toxicity
parameters
Swiss ADME ADME and toxicity prediction
Pan screen (https://www.panscreen.ch/) Toxicity prediction
(https://www.panscreen.ch/)

Homology modeling

Swiss model https://swissmodel.expasy.org/

I-Tasser https://zhanggroup.org/I-TASSER/
Robetta https://robetta.bakerlab.org/
Prime (Schrodinger)
Phyre http://www.sbg.bio.ic.ac.uk/~phyre2/
html/page.cgi?id=index

Docking
Autodock 4 autodock. scripps.edu/
Glide (Schrodinger)
SwissDock www. swissdock.ch/

Synthetic accessibility (SA)

Swiss ADME http://www.swissadme.ch/