Digital Chemistry
Digital Chemistry
Digital 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
Autonomy
Universality
Iterative Synthesizers
Batch Systems
Flow and Microfluidic Systems
High-Throughput Systems
Articulated Robots
Target Problems in Chemistry
Exploitation and Exploration
Chemical and Process Space
Data-Driven Discovery
Computer-Aided Synthesis Planning
Digitisation of Synthesis and Chemical Programming Languages
Curiosity-Driven Discovery
Big Data and Cheminformatics
Databases
Artificial Intelligence
Interpretability and Explainability
Statistical Machine Learning
Regression and Classification
Clustering
Dimensionality Reduction
Evolutionary Algorithms
Natural Language Processing (NLP)
Generative Models
Foundation Models
includes LLMs
Chemical 'Oracles'
Existing Applications
In Drug Discovery
*** Exscientia -> First digitally designed drug candidate[6][7][8]
In Materials Science
Other
*** Cronin group -> Artificial life
See also
- Computational Chemistry
- Cheminformatics
- Cheminformatics toolkits
- Laboratory automation
- Automated synthesis
- Machine learning
- Artificial intelligence
References
- ↑ "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.
- ↑ 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 Check
|pmc=value (help). PMID 32373787 Check|pmid=value (help). - ↑ "Exscientia claims world first as AI-created drug enters clinic". pharmaphorum. Retrieved 2024-03-13.
External links
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