Natural Compounds Library

Natural Compounds Library

This library contains 374 unique compounds, identical to biologically active natural compounds. It is closely linked to our Semi-Natural Screening Library, counting more than 16.5K compounds.

Natural compounds in the context of drug discovery refer to chemical substances derived from natural sources, such as plants, microorganisms, marine organisms, or other living organisms, that have potential pharmaceutical or therapeutic properties. These compounds can serve as the foundation for the development of new drugs or drug leads.

Therefore, a common strategy in drug discovery involves gaining insights into the chemical structures and binding mechanisms of natural substrates (for enzymes) or ligands (for receptors) to inform the design of novel drugs. This approach assumes that mimicking the structural features of co-evolved substrates or ligands will optimize biological effects. Alternatively, researchers explore molecules from unrelated natural sources. Remarkably, approximately 60% of the current market drugs are derived from or inspired by natural products, including antifungals, antibiotics, and anti-cancer agents [1].

Natural product collection offers the diverse pharmacophores and highly intricate stereochemistry of the lead compounds, making them prospective hit candidates for various proteins, including the most challenging screen targets involved in protein-protein interactions. Furthermore, natural products are considered natural metabolites, giving them a superiority over synthetic compounds as they possess metabolite-likeness that enhances both bioactivity and the potential for intracellular delivery through transporter systems. That specific bioavailability bears an additional advantage, aligning with the shift towards more functional assays in drug development [2].

The advantages of natural compounds and their analogues in drug discovery include their potential for high biological activity, diverse chemical structures, and the likelihood of having evolved in complex biological systems for specific biological functions. These attributes make natural compounds valuable resources for the pharmaceutical industry in the search for new drugs and therapeutic agents.

[1] S. De Cesco, J. Kurian, C. Dufresne, A. K. Mittermaier, and N. Moitessier, “Covalent inhibitors design and discovery,” Eur. J. Med. Chem., vol. 138, pp. 96–114, 2017, doi: 10.1016/j.ejmech.2017.06.019.

[2] A. L. Harvey, R. Edrada-Ebel, and R. J. Quinn, “The re-emergence of natural products for drug discovery in the genomics era,” Nat. Rev. Drug Discov., vol. 14, no. 2, pp. 111–129, 2015, doi: 10.1038/nrd4510.