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Digital Chemistry
editDigital chemistry is an emerging area of research, broadly focused on the application of digital tools to chemical problems.[1][2] It is an interdisciplinary area, occupying the intersection of chemistry, chemical engineering, and computer science. Generally, the application of automation, big data, artificial intelligence or machine learning, and computational modelling to practical chemical problems (such as the elucidation of lead compounds with particular properties or synthetic routes to target compounds) are often classified under this heading.
Digital tools offer a number of advantages to chemistry, potentially overcoming problems of process complexity and cost, excessive consumption of resources (such as time or reagents), poor reproducibility, and safety issues.[3]
Chemical Automation
editAutonomy
editUniversality
editIterative Synthesizers
editBatch Systems
editFlow and Microfluidic Systems
editHigh-Throughput Systems
editArticulated Robots
editTarget Problems in Chemistry
editExploitation and Exploration
editChemical and Process Space
editData-Driven Discovery
editComputer-Aided Synthesis Planning
editDigitisation of Synthesis and Chemical Programming Languages
editCuriosity-Driven Discovery
editBig Data and Cheminformatics
editDatabases
editArtificial Intelligence
editInterpretability and Explainability
editStatistical Machine Learning
editRegression and Classification
Clustering
Dimensionality Reduction
Evolutionary Algorithms
Natural Language Processing (NLP)
editGenerative Models
editFoundation Models
editincludes LLMs
Chemical 'Oracles'
editExisting Applications
editIn Drug Discovery
edit*** Exscientia -> First digitally designed drug candidate[6][7][8]
In Materials Science
editOther
edit*** Cronin group -> Artificial life
See also
edit- Computational Chemistry
- Cheminformatics
- Cheminformatics toolkits
- Laboratory automation
- Automated synthesis
- Machine learning
- Artificial intelligence
References
edit- ^ "Digital Chemistry | Study | Imperial College London". www.imperial.ac.uk. Retrieved 2024-03-13.
- ^ Kingdom, Tel: +4423 8059 5000 Fax: +4423 8059 3131 University of Southampton University Road Southampton SO17 1BJ United. "Digital Chemistry | MSc | University of Southampton". www.southampton.ac.uk. Retrieved 2024-03-13.
{{cite web}}: CS1 maint: numeric names: authors list (link) - ^ Queensland, The University of. "Digital chemistry and catalysis: redefining reactions in confined systems". Study. Retrieved 2024-03-13.
- ^ "What is Generative AI? - Generative Artificial Intelligence Explained - AWS". Amazon Web Services, Inc. Retrieved 2024-03-20.
- ^ "What are Foundation Models? - Foundation Models in Generative AI Explained - AWS". Amazon Web Services, Inc. Retrieved 2024-03-20.
- ^ "AI drug discovery: assessing the first AI-designed drug candidates to go into human clinical trials | CAS". www.cas.org. 2022-09-23. Retrieved 2024-03-13.
- ^ Burki, Talha (May 2020). "A new paradigm for drug development". The Lancet Digital Health. 2 (5): e226–e227. doi:10.1016/S2589-7500(20)30088-1. PMC 7194950. PMID 32373787.
- ^ "Exscientia claims world first as AI-created drug enters clinic". pharmaphorum. Retrieved 2024-03-13.