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GALAS Modeling Methodology Applications in the Prediction of the Drug Safety Related Properties
EP20442
GALAS Modeling Methodology Applications in the Prediction of the Drug Safety Related Properties
Submitted on 19 Dec 2013

Andrius Sazonovas, Remigijus Didziapetris, Justas Dapkunas, Liutauras Juska, Pranas Japertas
ACD Labs
Poster Views: 594
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Poster Abstract
Yet, every model, no matter what data, descriptors or modeling techniques used to build it, has a certain applicability domain, beyond which, the quality of predictions becomes highly questionable. This reality is one of the fundamental issues concerning the effective use of third-party predictive algorithms in industry. The simple reason for this is that literature based training sets rarely cover the specific part of the chemical space that ‘in-house’ projects are focused on.

Discrepancies between ‘in-house’ experimental protocols and methods used to measure properties for compounds in publicly available sources further affect the quality of resulting in silico predictions. Therefore the need has long existed for a method that would allow any company to effectively assess the Applicability Domain of any third-party model and to tailor it to its specific needs using proprietary ‘in-house’ data.
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