Drug designDrug 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.
Drug discoveryIn 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.
Natural productA natural product is a natural compound or substance produced by a living organism—that is, found in nature. In the broadest sense, natural products include any substance produced by life. Natural products can also be prepared by chemical synthesis (both semisynthesis and total synthesis) and have played a central role in the development of the field of organic chemistry by providing challenging synthetic targets.
Machine learningMachine learning (ML) is an umbrella term for solving problems for which development of algorithms by human programmers would be cost-prohibitive, and instead the problems are solved by helping machines 'discover' their 'own' algorithms, without needing to be explicitly told what to do by any human-developed algorithms. Recently, generative artificial neural networks have been able to surpass results of many previous approaches.
Protein structure predictionProtein structure prediction is the inference of the three-dimensional structure of a protein from its amino acid sequence—that is, the prediction of its secondary and tertiary structure from primary structure. Structure prediction is different from the inverse problem of protein design. Protein structure prediction is one of the most important goals pursued by computational biology; and it is important in medicine (for example, in drug design) and biotechnology (for example, in the design of novel enzymes).
Artificial intelligenceArtificial intelligence (AI) is the intelligence of machines or software, as opposed to the intelligence of human beings or animals. AI applications include advanced web search engines (e.g., Google Search), recommendation systems (used by YouTube, Amazon, and Netflix), understanding human speech (such as Siri and Alexa), self-driving cars (e.g., Waymo), generative or creative tools (ChatGPT and AI art), and competing at the highest level in strategic games (such as chess and Go).
Deep learningDeep learning is part of a broader family of machine learning methods, which is based on artificial neural networks with representation learning. The adjective "deep" in deep learning refers to the use of multiple layers in the network. Methods used can be either supervised, semi-supervised or unsupervised.
Protein designProtein design is the rational design of new protein molecules to design novel activity, behavior, or purpose, and to advance basic understanding of protein function. Proteins can be designed from scratch (de novo design) or by making calculated variants of a known protein structure and its sequence (termed protein redesign). Rational protein design approaches make protein-sequence predictions that will fold to specific structures.
Distributed artificial intelligenceDistributed Artificial Intelligence (DAI) also called Decentralized Artificial Intelligence is a subfield of artificial intelligence research dedicated to the development of distributed solutions for problems. DAI is closely related to and a predecessor of the field of multi-agent systems. Multi-agent systems and distributed problem solving are the two main DAI approaches. There are numerous applications and tools. Distributed Artificial Intelligence (DAI) is an approach to solving complex learning, planning, and decision-making problems.
Artificial general intelligenceAn artificial general intelligence (AGI) is a hypothetical type of intelligent agent. If realized, an AGI could learn to accomplish any intellectual task that human beings or animals can perform. Alternatively, AGI has been defined as an autonomous system that surpasses human capabilities in the majority of economically valuable tasks. Creating AGI is a primary goal of some artificial intelligence research and of companies such as OpenAI, DeepMind, and Anthropic. AGI is a common topic in science fiction and futures studies.
