ArticleScience advances2021
Exploring and mapping chemical space with molecular assembly trees.
Article in Science advances, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 19 papers.
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Who cites it
19 citing papers in PubMed.
- The origin and development of life in an informational dissipative perspective.Theory in biosciences = Theorie in den Biowissenschaften · 2026Article
- Review
- Rapid Exploration of the Assembly Chemical Space of Molecular Graphs.Journal of chemical information and modeling · 2025Article
- Assembly theory and its relationship with computational complexity.Npj complexity · 2025Article
- Reply to 'Experimental measurement of assembly indices are required to determine the threshold for life'.Journal of the Royal Society, Interface · 2024Article
- Experimentally measured assembly indices are required to determine the threshold for life.Journal of the Royal Society, Interface · 2024Article
- Autocatalytic Sets and Assembly Theory: A Toy Model Perspective.Entropy (Basel, Switzerland) · 2024Article
- Single-Molecule Mixture: A Concept in Polymer Science.International journal of molecular sciences · 2024Article
- Review
- Assembly Theory: What It Does and What It Does Not Do.Journal of molecular evolution · 2024Article
- Molecular assembly indices of mineral heteropolyanions: some abiotic molecules are as complex as large biomolecules.Journal of the Royal Society, Interface · 2024Article
- In silico discovery of potential PPI inhibitors for anti-lung cancer activity by targeting the CCND1-CDK4 complex via the P21 inhibition mechanism.Frontiers in chemistry · 2024Article
- Scientific Discovery Framework Accelerating Advanced Polymeric Materials Design.Research (Washington, D.C.) · 2024Article
- Theoretical perspective on synthetic man-made life: Learning from the origin of life.Quantitative biology (Beijing, China) · 2023Review
- Article
- Hippocampal and Medial Prefrontal Cortex Fractal Spiking Patterns Encode Episodes and Rules.Chaos, solitons, and fractals · 2023Article
- Dynamic Environmental Conditions Affect the Composition of a Model Prebiotic Reaction Network.Journal of the American Chemical Society · 2023Article
- Ladderpath Approach: How Tinkering and Reuse Increase Complexity and Information.Entropy (Basel, Switzerland) · 2022Article
- Automated Exploration of Prebiotic Chemical Reaction Space: Progress and Perspectives.Life (Basel, Switzerland) · 2021Review
Corrections and comments
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Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The rule-based search of chemical space can generate an almost infinite number of molecules, but exploration of known molecules as a function of the minimum number of steps needed to build up the target graphs promises to uncover new motifs and transformations. Assembly theory is an approach to compare the intrinsic complexity and properties of molecules by the minimum number of steps needed to build up the target graphs. Here, we apply this approach to prebiotic chemistry, gene sequences, plasticizers, and opiates. This allows us to explore molecules connected to the assembly tree, rather than the entire space of molecules possible. Last, by developing a reassembly method, based on assembly trees, we found that in the case of the opiates, a new set of drug candidates could be generated that would not be accessible via conventional fragment-based drug design, thereby demonstrating how this approach might find application in drug discovery.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.