Abstract
Compound databases of natural products have a major impact on drug discovery projects and other areas of research. The number of databases in the public domain with compounds with natural origins is increasing. Several countries, Brazil, France, Panama and, recently, Vietnam, have initiatives in place to construct and maintain compound databases that are representative of their diversity. In this proof-of-concept study, we discuss the first version of BIOFACQUIM, a novel compound database with natural products isolated and characterized in Mexico. We discuss its construction, curation, and a complete chemoinformatic characterization of the content and coverage in chemical space. The profile of physicochemical properties, scaffold content, and diversity, as well as structural diversity based on molecular fingerprints is reported. BIOFACQUIM is available for free.
Highlights
The significance of compound databases in drug discovery projects is continuously increasing.compound databases and chemical data sets are a centerpiece in pharmaceutical companies and other academic and government research centers [1]
There are several drugs recently approved for clinical use that are natural products or synthetic analogues of hit compounds initially identified from natural sources
The first filter was the search by institution (FQ, UNAM), the second was the search by publication year (2000–2018), and the last was the detailed analysis of the articles to identify if the procedure for the isolation, purification and characterization of the compounds from natural products was present
Summary
The significance of compound databases in drug discovery projects is continuously increasing. Compound databases and chemical data sets are a centerpiece in pharmaceutical companies and other academic and government research centers [1]. In addition to their role in compound databases, natural products have been a major resource in drug discovery [2,3]. There are several drugs recently approved for clinical use that are natural products or synthetic analogues of hit compounds initially identified from natural sources. Natural product-based drug discovery is being coupled with other major drug discovery strategies such as high-throughput screening and virtual screening.
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