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MultiPharm-DT: A Multi-Objective Decision Tool for Ligand-Based Virtual Screening Problems
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DOI：10.15388/21-INFOR469.png)
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Ligand Based Virtual Screening methods are used to screen molecule databases to se-lect the most promising compounds for a query. This is performed by decision-makers based on the information of the descriptors, which are usually processed individually. This methodology leads to a lack of information and hard post-processing dependent on the expert's knowledge that can end up in the discarding of promising compounds. Consequently, in this work, we propose a new multi-objective methodology called MultiPharm-DT where several descriptors are considered si-multaneously and whose results are offered to the decision-maker without effort on their part and without relying on their expertise.
Keyword:
ligand-based virtual screening
multi-objective optimization
decision tool
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402
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