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For general screening libraries, structural diversity descriptors and drug-likeness indicators still do not guarantee the in vivo bioavailability for the candidates, which is considered a major bottleneck in drug development. Early prediction of pharmacokinetics (log P, log D), metabolism, and toxicity makes it possible to deal with ADME (adsorption,(More)
A novel diversity assessment method, the Explicit Diversity Index (EDI), is introduced for druglike molecules. EDI combines structural and synthesis-related dissimilarity values and expresses them as a single number. As an easily interpretable measure, it facilitates the decision making in the design of combinatorial libraries, and it might assist in the(More)
In our days, pharmaceutical companies are screening millions of structures in silico. These processes require fast and accurate predictive QSAR models. Unfortunately, at the moment these models do not include information-rich quantum-chemical descriptors, because of their time-consuming calculation procedure. These challenges make indispensable the usage of(More)
Modern approaches to chemistry and pharmacology deal with large-scale molecular design problems. The molecular design is essentially based on data warehousing and data mining. Data warehousing techniques are needed to collect relevant data from distributed and heterogeneous databases. Data mining techniques are used to build predictive quantitative(More)
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