DrugCentral 2021 supports drug discovery and repositioning

Abstract

DrugCentral is a public resource (http://drugcentral.org) that serves the scientific community by providing up-to-date drug information, as described in previous papers. The current release includes 109 newly approved (October 2018 through March 2020) active pharmaceutical ingredients in the US, Europe, Japan and other countries; and two molecular entities (e.g. mefuparib) of interest for COVID19. New additions include a set of pharmacokinetic properties for ∼1000 drugs, and a sex-based separation of side effects, processed from FAERS (FDA Adverse Event Reporting System); as well as a drug repositioning prioritization scheme based on the market availability and intellectual property rights forFDA approved drugs. In the context of the COVID19 pandemic, we also incorporated REDIAL-2020, a machine learning platform that estimates anti-SARS-CoV-2 activities, as well as the 'drugs in news' feature offers a brief enumeration of the most interesting drugs at the present moment. The full database dump and data files are available for download from the DrugCentral web portal.

Figure 1.

Bar plot showing the number of DrugCentral active pharmaceutical ingredients—drugs (formulated for oral versus non-oral route administration) mapped to FDA-OB and labeled as: OFP (on-market but off-patent), OFM (off-market) and ONP (on-market, on-patent), respectively (13).

Figure 2.

Bar plot showing the number of drugs indexed from literature sources for each ADMET-PK (absorption, distribution, metabolism, excretion and toxicity—pharmacokinetics) property. Colors indicate the different literature sources: orange for BA—bioavailability (29); blue for Vd—Volume of distribution, CL—Clearance, t1/2—half-life time and fu—fraction unbound (30); purple for S—water solubility, EoM—Extent of Metabolism and BDDCS—Biopharmaceutical Drug Disposition Classification System (31), (32); and green for MRTD—Maximum Recommended Therapeutic Daily Dose (33), respectively.

Figure 3.

Front-page of the Drugcentral 2021 portal, featuring remdesivir in the chemical structure window.