MultiPharm-DT: A Multi-Objective Decision Tool for Ligand-Based Virtual Screening Problems
Savíns Puertas Martín, Juana L. Redondo, Miriam R. Ferrández, Horacio Pérez‐Sánchez, Pilar M. Ortigosa · Informatica · 2021
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.