Chemical space - Wikipedia
Chemical space is a concept in cheminformatics referring to the property space spanned by all possible molecules and chemical compounds adhering to a given set of construction principles and boundary conditions. It contains millions of compounds which are readily accessible and available to researchers.
Chemical space - Nature
2004年12月15日 · But rarely, and often through serendipity rather than design, we have identified ‘stars’ in chemical space — molecules that can modulate biological processes. These molecules have formed much of...
Chemical Multiverse: An Expanded View of Chemical Space
Summarized chemical space visualization, several programs to visualize chemical space for chemical compounds from natural products, drug molecules, and combinatorial libraries, and their application in drug discovery.
Defining and Exploring Chemical Spaces - ScienceDirect
2021年2月1日 · Chemical space is explored by navigating the latent space of a multi-reactant variational autoencoder (VAE), generating reactant products from a list of commercially available starting materials, and running those reactants through a reaction prediction model.
Chemical space and biology - Nature
2004年12月15日 · Chemical space — which encompasses all possible small organic molecules, including those present in biological systems — is vast.
Chemical space is the space spanned by all possible (i.e. energetically stable) stoichiometrical combinations of electrons and atomic nuclei and topologies (isomers) in molecules and compounds in general.
Exploring Chemical Space for Drug Discovery Using the ...
We discuss open access sources of molecules, the classification and representation of chemical space using molecular quantum numbers (MQN), its exhaustive enumeration in form of the chemical universe generated databases (GDB), and examples of using these databases for prospective drug discovery.
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