Improvement of the Structure Generator DAECS with Respect to Structural Diversity
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DOI: 10.1002/minf.202000225
Abstract: The development of novel organic compounds with desired properties is time consuming and costly. Thus, the quantitative structure‐property relationship (QSPR) model is used widely for efficiently discovering compounds with the desired properties. Novel structures can… read more here.
Keywords: generator daecs; structural diversity; structure generator; structure ... See more keywords
Selective Inhibitor Design for Kinase Homologs Using Multiobjective Monte Carlo Tree Search
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Information and Modeling"
DOI: 10.1021/acs.jcim.2c00787
Abstract: Designing highly selective molecules for a drug target protein is a challenging task in drug discovery. This task can be regarded as a multiobjective problem that simultaneously satisfies criteria for various objectives, such as selectivity… read more here.
Keywords: structure; selective inhibitors; structure generator; target protein ... See more keywords