Computational methods and software in computer-aided combinatorial library designстатья
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Дата последнего поиска статьи во внешних источниках: 23 декабря 2020 г.
Аннотация:Recent trends in the computer-aided design of diverse and focussed combinatorial libraries are surveyed. First, chemical data input, storage and retrieval including chemical database management and virtual chemical structure enumeration are outlined as background. Then, the optimization of ADMET parameters, diversity maximization, molecular similarity search, QSAR-based virtual screening, pharmacophore search and molecular docking are discussed.