Active ingredients

WWAD contains information on active pharmaceutical ingredients (APIs).
We define an API as the substance that is originally present in a drug product (i.e., is listed in the “Composition” section of the official document, regardless of its form, such as a salt). It allows saving the original structure-activity relationships between the chemical compound present in the drug product and the resulting biological effects in the human body.
The preferred name for a substance is its International Nonproprietary Name (INN) or, if no INN is available, the most widely used name. Other nonproprietary names (BAN, USAN, etc.) are listed as synonyms.
The structural formulas of APIs are collected from patents.

Molecular targets

Lists of molecular targets with which APIs interact as inhibitors, activators, substrates, etc. are provided in WWAD. Generally, each interaction is described using the target and organism names, the link to the corresponding UniProt database record (if available), the type of interaction, and the data source link.
For prodrugs, the following approach to describing molecular target interactions was implemented: if an active moiety was approved as an independent therapeutic agent, only targets with which a prodrug interacts were presented in the set of molecular targets. If the information about the approval of an active moiety as an independent drug was not found, all molecular targets were presented in one record with the name of the interacting substance in the field.

Drug indications

Depending on the information found on the official websites of health authorities, lists of therapeutic indications are provided. This information has been compiled strictly from official documents published by regulatory authorities (Summary of Product Characteristics, Drug Monograph, Drug Label, Public Assessment Reports, etc.): off-label indications are not presented in the WWAD.
Indication terms are standardized using preffered terms from the MedDRA medical dictionary for regulatory activities (version 29).
Generally, each entry in this section consists of preferred MedDRA term and the link to the data source.

Adverse reactions

The creation of this database section is supported by the Russian Science Foundation (grant No. 25-25-00106).

Depending on the information found on the official documents published by regulatory authorities, lists of adverse drug reactions (ADRs) are provided. ADR terms are standardized using MedDRA (version 29).
Generally, each entry in this section consists of preferred MedDRA term, frequency of occurrence according to the WHO classification, route of administration in which a specific ADR was observed, comments, and the link to the data source. If the relevant information is available in the data source, the frequency of the specified reaction in the control group was also provided.

Activity types

Depending on the information found on the official documents published by regulatory authorities, patent documents and scientific publications, lists of biological acitivity types possessed by substances are provided. The activity list includes all types of biological effects: molecular mechanisms, pharmacological effects, interactions with metabolic enzymes and transporters, etc. Terms of biological activity are standardized in accordance with the terms of the training set of the PASS. References to sources of information are also provided.

PASS prediction

For all APIs with a clearly defined structure (not containing radical symbols or *), we predicted the spectrum of biological activity using the PASS program and the PASS2022 training set. The prediction results are presented for each predicted activity type as two probabilities: Pa (to be active) and Pi (to be inactive). All activities with Pa>Pi are shown and considered as probable. For more detailed information about PASS see:
Lagunin A., Stepanchikova A., Filimonov D., Poroikov V. (2000) PASS: prediction of activity spectra for biologically active substances. Bioinformatics, 16 (8), 747-748. DOI: 10.1093/bioinformatics/16.8.747
Filimonov D.A., Druzhilovskiy D.S., Lagunin A.A., et al. (2018) Computer-aided prediction of biological activity spectra for chemical compounds: opportunities and limitations. Biomedical Chemistry: Research and Methods, 1 (1), e00004. DOI: 10.18097/bmcrm00004