MultiPharm-DT: A Multi-Objective Decision Tool for Ligand-Based Virtual Screening Problems

S. PUERTAS-MARTIN; J.L. REDONDO; M.R. FERRANDEZH. PEREZ-SANCHEZP.M. ORTIGOSA

首页> 外文期刊>Informatica >MultiPharm-DT: A Multi-Objective Decision Tool for Ligand-Based Virtual Screening Problems

【24h】

MultiPharm-DT: A Multi-Objective Decision Tool for Ligand-Based Virtual Screening Problems

机译：MultiPharm-DT: A Multi-Objective Decision Tool for Ligand-Based Virtual Screening Problems

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相关主题

摘要

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.

著录项

来源
《Informatica》 |2022年第1期|55-80|共26页
作者
S. PUERTAS-MARTIN; J.L. REDONDO; M.R. FERRANDEZH. PEREZ-SANCHEZP.M. ORTIGOSA;
展开▼
作者单位

Supercomputing - Algorithms Research Group (SAL), University of Almeria, Agrifood Campus of International Excellence, ceiA3, Almeria, 04120, Spain;

Bioinformatics and High Performance Computing Research Group (BIO-HPC), Universidad Catolica de Murcia (UCAM), Murcia, 30107, Spain;

展开▼
收录信息美国《科学引文索引》(SCI);
原文格式 PDF
正文语种英语
中图分类
关键词
ligand-based virtual screening; multi-objective optimization; decision tool;

MultiPharm-DT: A Multi-Objective Decision Tool for Ligand-Based Virtual Screening Problems

摘要

著录项

相关主题

期刊订阅