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Intelligent K-Means Clustering in a Multiple Endpoint Environment
EP20384
Poster Title: Intelligent K-Means Clustering in a Multiple Endpoint Environment
Submitted on 19 Dec 2013
Author(s): E. Kolossov
Affiliations: IDBS
Poster Views: 1,029
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Poster Information
Abstract: The main success of QSAR predictive technology is mainly related to the modelling of the single activity/property endpoint in chemical space. Unfortunately an optimisation of the targeted endpoint may result in losing other desired properties, for example, toxicity is increased or solubility reduced. Because of this, attempts have been made in the last few years to model chemical space against multiple endpoints.Summary: The main success of QSAR predictive technology is mainly related to the modelling of the single activity/property endpoint in chemical space. Unfortunately an optimisation of the targeted endpoint may result in losing other desired properties, for example, toxicity is increased or solubility reduced. Because of this, attempts have been made in the last few years to model chemical space against multiple endpoints.Report abuse »
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