1. MultiPharm-DT: A Multi-Objective Decision Tool for Ligand-Based Virtual Screening Problems.
- Author
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Puertas-Martín, S., Redondo, J.L., Ferrández, M.R., Pérez-Sánchez, H., and Ortigosa, P.M.
- Subjects
DATABASES ,EXPERTISE ,MOLECULES ,CHEMICAL bonds - Abstract
Ligand Based Virtual Screening methods are used to screen molecule databases to select 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 simultaneously and whose results are offered to the decision-maker without effort on their part and without relying on their expertise. [ABSTRACT FROM AUTHOR]
- Published
- 2022
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