Lecture

Fragment-Based Drug Discovery: Concepts & Technologies

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In course

CH-332: Medicinal chemistry

Sitting at the crossroad of organic chemistry and medicine, this course outlines how an initial hit compound transitions into a lead candidate, and ultimately a drug, in the modern drug discovery world. Note: the course is held only during 2nd half of spr ...

Description

This lecture introduces the concepts and technologies behind fragment-based drug discovery (FBDD). It covers the rule of three for fragment-based drug discovery, hit identification methods, and the application of FBDD in target-based drug discovery. The lecture also discusses the importance of sensitive screening methods in FBDD, common hit-to-lead routes, and case examples like Pexidartinib and Navitoclax. Additionally, it explores how FBDD is useful for both druggable and less druggable targets, providing insights into the development of small molecules for challenging protein-protein interactions.

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Instructor

Yimon Aye

Official source

Ontological neighbourhood

Health sciences

Pharmacology: Drug discovery

Related concepts (32)

Drug discovery

In the fields of medicine, biotechnology and pharmacology, drug discovery is the process by which new candidate medications are discovered. Historically, drugs were discovered by identifying the active ingredient from traditional remedies or by serendipitous discovery, as with penicillin. More recently, chemical libraries of synthetic small molecules, natural products or extracts were screened in intact cells or whole organisms to identify substances that had a desirable therapeutic effect in a process known as classical pharmacology.

Drug design

Drug design, often referred to as rational drug design or simply rational design, is the inventive process of finding new medications based on the knowledge of a biological target. The drug is most commonly an organic small molecule that activates or inhibits the function of a biomolecule such as a protein, which in turn results in a therapeutic benefit to the patient. In the most basic sense, drug design involves the design of molecules that are complementary in shape and charge to the biomolecular target with which they interact and therefore will bind to it.

Fragment-based lead discovery

Fragment-based lead discovery (FBLD) also known as fragment-based drug discovery (FBDD) is a method used for finding lead compounds as part of the drug discovery process. Fragments are small organic molecules which are small in size and low in molecular weight. It is based on identifying small chemical fragments, which may bind only weakly to the biological target, and then growing them or combining them to produce a lead with a higher affinity. FBLD can be compared with high-throughput screening (HTS).

Small molecule

In molecular biology and pharmacology, a small molecule or micromolecule is a low molecular weight (≤ 1000 daltons) organic compound that may regulate a biological process, with a size on the order of 1 nm. Many drugs are small molecules; the terms are equivalent in the literature. Larger structures such as nucleic acids and proteins, and many polysaccharides are not small molecules, although their constituent monomers (ribo- or deoxyribonucleotides, amino acids, and monosaccharides, respectively) are often considered small molecules.

Biological target

A biological target is anything within a living organism to which some other entity (like an endogenous ligand or a drug) is directed and/or binds, resulting in a change in its behavior or function. Examples of common classes of biological targets are proteins and nucleic acids. The definition is contcan refer to the biological target of a pharmacologically active drug compound, the receptor target of a hormone (like insulin), or some other target of an external stimulus.

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