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- W1697302919 abstract "The work of this thesis was focused on the development of high-performance algorithms for a new generation of molecular descriptors, with many advantages with respect to its predecessors, suitable for diverse applications in the field of drug design, as well as its implementation in commercial grade scientific software (Pentacle). As a first step, we developed a new algorithm (AMANDA) for discretizing molecular interaction fields which allows extracting from them the most interesting regions in an efficient way. This algorithm was incorporated into a new generation of alignmentindependent molecular descriptors, named GRIND-2. The computing speed and efficiency of the new algorithm allow the application of these descriptors in virtual screening. In addition, we developed a new alignment-independent encoding algorithm (CLACC) producing quantitative structure-activity relationship models which have better predictive ability and are easier to interpret than those obtained with other methods." @default.
- W1697302919 created "2016-06-24" @default.
- W1697302919 creator A5040614777 @default.
- W1697302919 date "2010-03-04" @default.
- W1697302919 modified "2023-09-24" @default.
- W1697302919 title "Development of high-performance algorithms for a new generation of versatile molecular descriptors. The Pentacle software" @default.
- W1697302919 hasPublicationYear "2010" @default.
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