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Databases for Rational Design and Discovery of Multitarget Drugs

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Polypharmacology

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Abstract

Rational drug design and discovery, particularly rational multitarget drug (MTD) design and discovery, heavily relies on computational approaches exploring the Internet data resources. Internet resources can be classified into two classes (Potemkin V, Potemkin A, Grishina M, Curr Top Med Chem 18:1955–1975, 2018). The first class of resources accumulates information about drugs, drug candidates, compounds, and bioassays, which is a starting point in drug discovery and design. The second class of Internet resources includes web portals performing online computations for drug discovery and design. Here in this chapter, we intend to classify drug discovery Internet resources into three categories: (a) spaces that contain theoretically infinite number of data or information in particular fields; (b) databases that collect curated sets of disease-, target-, or drug-related data and information and mostly have the power to predict drug candidates or druggability; and (c) online algorithms/web servers or programs/software that can be used for target and/or drug candidate predictions. This chapter will give brief introductions to these Internet resources in terms of their applicability to and strengths/weaknesses in drug discovery. It should be noted that many excellent databases that could be useful to polypharmacology-based drug design and discovery are unfortunately not included in this chapter due to the limited page space.

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  1. Department of Pharmacology, Harbin Medical University, Harbin, Heilongjiang, China

    Zhiguo Wang & Baofeng Yang

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Wang, Z., Yang, B. (2022). Databases for Rational Design and Discovery of Multitarget Drugs. In: Polypharmacology. Springer, Cham. https://doi.org/10.1007/978-3-031-04998-9_19

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