Construction of a vast virtual chemical space powered by ChemAxon's Markush Search Platform and its utility in molecular design

presentation · 4 years ago
by Zhengwei Peng (Merck)
Markush search Markush enumeration Markush Editor

With the addition of a molecular similarity search capability, the ChemAxon Markush Search platform is now capable of performing Exact, Sub-Structure, and Similarity searches. Those three types of searches are commonly used by drug discovery chemists to search against molecular databases containing up to 109 molecules. This effectively places very large (1012 – 1018) chemical compound spaces, real or virtual, which can be expressed as Markush cores in combinations with R-group fragments, at the fingertips of drug discovery chemists for ideal generation, data mining, lead hopping, as well as analysis related to IP positions. This talk will cover a recent work at Merck to construct a virtual chemical space powered by ChemAxon’s search engine and a few poetical applications planned.

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