The chemical structure must fullfil the following requirements:
• Structure should be uncharged or charges should be balanced
• Only single, double and triple bonds are allowed
• Structure should contain at least 3 carbon atoms
• Structure should contain only one component, single atoms are not considered
• Absolute molecular weight should exceed 1250
General information:
Proteins of the human body constitute large and important subset of the therapeutic targets, here is the tool to predict human protein targets, which could be affected by the given chemical structure, freely available version of the PASS Targets [1]:
• Chemical and biological data were extracted from ChEMBL v36 [2].
• Using these data classifiers were build using PASS software [3].
• In addition to the PASS prediction, summary of the protein classes (as defined in ChEMBL) and GO-terms (slim version) [4] describing biological processes are provided to the users.
Ongoing update from february 2026: RDKit.JS is now used for the intial chemical structure processing [5] instead of the MarvinJS (https://chemaxon.com/). Also, the code is available via GitHub:
https://github.com/pavelVPo/IBMC_LSFBD_webApp_PASS_human_protein_targets__2026
References:
1. Pogodin, P. V., et al. (2015), PASS Targets: Ligand-based multi-target computational system based on a public data and naïve Bayes approach. SAR and QSAR in Environmental Research, 26(10), 783-793.
2. Filimonov, D. A., et al. (2014). Prediction of the biological activity spectra of organic compounds using the PASS online web resource. Chemistry of Heterocyclic Compounds, 50(3), 444-457.
3. Gaulton, A., et al. (2016), The ChEMBL database in 2017. Nucleic acids research, 45(D1), D945-D954.
4. Mutowo, Prudence, et al. "A drug target slim: using gene ontology and gene ontology annotations to navigate protein-ligand target space in ChEMBL." Journal of biomedical semantics 7.1 (2016): 59.
5. Landrum, G. (2013). Rdkit documentation. Release, 1(1-79), 4.