Journal of Chemical Information and Modeling· 2012Q1
Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17
- 1,554citations
- Q1SCImago
- 2012year
Short summary
Researchers enumerated 166.4 billion organic small molecules (up to 17 atoms of C, N, O, S, and halogens) to define the unknown chemical space, creating the GDB-17 database.
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Key points
- Enumerated 166.4 billion organic small molecules (up to 17 atoms: C, N, O, S, halogens).
- Created the GDB-17 database to define unknown chemical space.
- Database includes millions of isomers of known drugs.
- GDB-17 molecules are richer in nonaromatic heterocycles, quaternary centers, and stereoisomers than PubChem molecules.
- GDB-17 molecules densely populate 3D shape space and represent more scaffold types.
AI-generated from the title and abstract; the full text is not read.
Abstract
Drug molecules consist of a few tens of atoms connected by covalent bonds. How many such molecules are possible in total and what is their structure? This question is of pressing interest in medicinal chemistry to help solve the problems of drug potency, selectivity, and toxicity and reduce attrition rates by pointing to new molecular series. To better define the unknown chemical space, we have enumerated 166.4 billion molecules of up to 17 atoms of C, N, O, S, and halogens forming the chemical universe database GDB-17, covering a size range containing many drugs and typical for lead compounds. GDB-17 contains millions of isomers of known drugs, including analogs with high shape similarity to the parent drug. Compared to known molecules in PubChem, GDB-17 molecules are much richer in nonaromatic heterocycles, quaternary centers, and stereoisomers, densely populate the third dimension in shape space, and represent many more scaffold types.
The authors' abstract, as published at the source. Journal of Chemical Information and Modeling, 2012 · DOI ↗
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Field: Computational Theory and Mathematics
Computational Theory and MathematicsComputer Science