Effective Solutions
Diseases–targets–ligands relationships, mechaniSM道具s of drug action, drug indications & repurposing, safety
& risk assessment.
Success Stories
Examples of use of our
computational tools
in drug discovery.
Personal Workspace
Storage and retrieval of structures
and predictions, networking
with the other participants
of Way2Drug Community.
About us
The mission of Way2Drug team is to create the favorable environment for effective collaboration of people working in the multidisciplinary field of drug discovery. We trust that computational analysis of available multifaceted data, extraction of useful information, creation of new knowledge increase chances of success, decrease time resources, financial expenses and risks of failures.
Way2Drug portal is developed and supported by the multidisciplinary team of researchers working in bioinformatics, chemoinformatics and computer-aided drug discovery for about thirty years. We have proposed the local correspondence concept, according which biological activity of drug-like organic compound is based on the molecular recognition between the particular atoms of the ligand and the target. Using this concept, we have developed a consistent system of atom-centered neighborhoods of atoms descriptors including MNA (Filimonov et al., 1999), QNA (Filimonov et al., 2009), and LMNA (Rudik et al., 2014), and have implemented them in several SAR/QSAR/QSPR modeling approaches.
Recent News
Meet with the members of Way2Drug Team
at the ITEM seminar that will be held in Fraunhofer-Institut für Toxikologie und Experimentelle Medizin, Hannover, Germany, at 14:00 on April 27, 2017. Prof. Dr. Vladimir Poroikov: "OUR EXPERIENCE IN COMPUTER-AIDED DRUG DISCOVERY: METHODS AND APPLICATIONS". (Link)Meet with the members of Way2Drug Team
at the 3rd Kazan Summer School on Chemoinformatics, which is held in Kazan, Russia, on June 5, 2017. Prof. Dr. Vladimir Poroikov: "Way2Drug Cheminformatics Platform for Drug Repurposing". (PDF)Citation
biological potential of your compounds More
create QSAR/QSPR models More
drug-induced changes of gene expression More
What is a new in 2017?
PASS Refined comprises biological activities that are the most important for medicinal chemists, pharmacologists and doctors.
We are working on the integration of our predictive services, to allow you either select the set of activities of interest or to get prediction of all activities/properties in one click. One will be able to choose:
- Drug Repurposing
- PASS Online (All Activities)
- PASS Online (Effects)
- PASS Online (MechaniSM道具s)
- PASS Online (Metabolism)
- PASS Online (Transport)
- PASS Online (Adverse Effects & Toxicity)
- ROSC-Pred (carcinogenicity prediction)
- SOMP (Site of Metabolism Prediction)
- GUSAR (Antitargets)
- GUSAR (Acute Rat Toxicity)
- GUSAR (Environmental Toxicity)
- DIGEP-Pred (mRNA Level - Protein Level)
- CLC-Pred (Cell-Line Cytotoxicity Predictor)