Milan Vorsilák

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BACKGROUND Chemical space is virtual space occupied by all chemically meaningful organic compounds. It is an important concept in contemporary chemoinformatics research, and its systematic exploration is vital to the discovery of either novel drugs or new tools for chemical biology. RESULTS In this paper, we describe Molpher, an open-source framework for(More)
In cheminformatics, machine learning methods are typically used to classify chemical compounds into distinctive classes such as active/nonactive or toxic/nontoxic. To train a classifier, a training data set must consist of examples from both positive and negative classes. While a biological activity or toxicity can be experimentally measured, another(More)
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