Natural products and phytochemical compounds represent historically one of the richest sources of drug prototypes: more than half of modern medicines trace their origins, directly or indirectly, to natural sources. The tools of the Way2Drug platform enable systematic and efficient investigation of the biological potential of plant secondary metabolites, fungi, and other natural sources at early research stages, long before costly experiments become necessary.
The PASS Online service predicts more than 4,000 types of biological activity for any chemical compound based solely on its structural formula. This makes it possible to rapidly identify promising pharmacological effects of specific phytochemicals, such as cloudberry (Rubus chamaemorus) polyphenols, chicoric and chlorogenic acids from Cichorium intybus, eleutherosides, and Schisandra chinensis and Rhodiola rosea secondary metabolites. This helps us define priority directions for experimental validation.
The Way2Drug platform hosts Phyto4Health - a specialized database containing structural and chemical information on phytocomponents from plants of the Russian Pharmacopoeia. Developed by the platform's team, the database enables convenient structure search and seamless integration with the platform's predictive services.
For all 3,128 compounds which conteins in Phyto4Health, in silico prediction of biological activity was performed using PASS Refined 2022, which predicts 1,957 types of biological activity with an average accuracy of 97%. The PASS algorithm is based on a Naive Bayes classifier and MNA descriptors (Multilevel Neighborhoods of Atoms), and its output includes two estimates: Pa, the probability “to be active,” and Pi, the probability “to be inactive”. In total, the database contains more than 135,000 predicted records of pharmacological effects and mechanisms of action at the threshold Pa > 0.5.
The computational tools of Way2Drug are actively applied to study polyvalent herbal preparations (multiphytoadaptogens): PASS and PharmaExpert allow linking the chemical composition of a multi-component herbal formulation to its cumulative pharmacological profile. This approach was demonstrated in the standardization of adaptogenic formulas based on secondary metabolites of Oplopanax elatus, Schisandra chinensis, Rhodiola rosea, and Eleutherococcus. Computational evaluation helps substantiate the use of herbal preparations in preventive oncology, geroprotection, and immunomodulation without requiring immediate full-scale clinical trials.
Using Way2Drug resources for natural product and phytochemistry research provides several key advantages:
Resource efficiency - bioactivity prediction enables the selection of the most promising compounds for experimental testing prior to synthesis or isolation from a natural source;
Comprehensive profiling - simultaneous assessment of pharmacological effects, toxicity, metabolism, and ADME properties across the full chemical space of a target plant;
Phytopreparation standardization - linking chemical composition to a biological profile opens pathways for the rational normalization of multi-component herbal formulations;
Repurposing - well-known natural compounds may gain new indications, as exemplified by salicylic acid acting as a quorum sensing molecule.
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