The paper ChEMBL-Likeness Score and Database GDBChEMBL has been published in the Frontiers in Chemistry. The generated database GDB17 enumerates 166.4 billion molecules up to 17 atoms of C, N, O, S and halogens following simple rules of chemical stability and
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The paper Populating Chemical Space with Peptides Using a Genetic Algorithm has been published in the Journal of Chemical Information and Modeling In drug discovery, one uses chemical space as a concept to organize molecules according to their structures and properties. One
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The review Exploring Chemical Space with Machine Learning was recently published in Chimia. Chemical space is a concept to organize molecular diversity by postulating that different molecules occupy different regions of a mathematical space where the position of each molecule is defined
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