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QN-Docking: An innovative molecular docking methodology based on Q-Networks

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QN-Docking: An innovative molecular docking methodology based on Q-Networks

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Serrano, A.; Imbernón, B.; Pérez-Sánchez, H.; Cecilia-Canales, JM.; Bueno-Crespo, A.; Abellán, JL. (2020). QN-Docking: An innovative molecular docking methodology based on Q-Networks. Applied Soft Computing. 96:1-12. https://doi.org/10.1016/j.asoc.2020.106678

Por favor, use este identificador para citar o enlazar este ítem: http://hdl.handle.net/10251/166344

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Title: QN-Docking: An innovative molecular docking methodology based on Q-Networks
Author: Serrano, Antonio Imbernón, Baldomero Pérez-Sánchez, Horacio Cecilia-Canales, José María Bueno-Crespo, Andrés Abellán, José L.
UPV Unit: Universitat Politècnica de València. Departamento de Informática de Sistemas y Computadores - Departament d'Informàtica de Sistemes i Computadors
Issued date:
Embargo end date: 2022-09-01
Abstract:
[EN] Molecular docking is often used in computational chemistry to accelerate drug discovery at early stages. Many molecular simulations are performed to select the right pharmacological candidate. However, traditional ...[+]
Subjects: Q-network , Reinforcement learning , Artificial neural networks , Structure-based drug design , Molecular docking
Copyrigths: Embargado
Source:
Applied Soft Computing. (issn: 1568-4946 )
DOI: 10.1016/j.asoc.2020.106678
Publisher:
Elsevier
Publisher version: https://doi.org/10.1016/j.asoc.2020.106678
Project ID:
Fundación Séneca-Agencia de Ciencia y Tecnología de la Región de Murcia/20813/PI/18
...[+]
Fundación Séneca-Agencia de Ciencia y Tecnología de la Región de Murcia/20813/PI/18
Fundación Séneca-Agencia de Ciencia y Tecnología de la Región de Murcia/20524/PDC/18
Fundación Séneca-Agencia de Ciencia y Tecnología de la Región de Murcia/20988/PI/18
MEC/CTQ2017-87974-R
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/RTI2018-096384-B-I00/ES/SOLUCIONES PARA UNA GESTION EFICIENTE DEL TRAFICO VEHICULAR BASADAS EN SISTEMAS Y SERVICIOS EN RED/
AGENCIA ESTATAL DE INVESTIGACION/RYC-2018-025580-I
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Thanks:
This work was partially supported by the Fundacion Seneca del Centro de Coordinacion de la Investigacion de la Region de Murcia (Spain) under Projects 20813/PI/18, 20988/PI/18 and 20524/PDC/18, and by the Spanish Ministry ...[+]
Type: Artículo

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