Computer Science
Listando 15 trabajos del autor/autora 38
Lista de trabajos en el área Computer Science
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Combined Structure and Ligand-Based Design of Selective Acetylcholinesterase Inhibitors
Perez-Sanchez, Horacio; den Haan, Helena; Perez-Garrido, Alfonso; Pena-Garcia, Jorge; Chakraborty, Sandipan; Orhan, Ilkay Erdogan; Deniz, Fatma Sezer Senol; Manuel Villalgordo, Jose
JOURNAL OF CHEMICAL INFORMATION AND MODELING
1549-9596 (2021)
DOI /
10.1021/acs.jcim.0c00463
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9
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Review
Application advances of deep learning methods for de novo drug design and molecular dynamics simulation
Bai, Qifeng; Liu, Shuo; Tian, Yanan; Xu, Tingyang; Banegas-Luna, Antonio Jesus; Perez-Sanchez, Horacio; Huang, Junzhou; Liu, Huanxiang; Yao, Xiaojun
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
1759-0876 (2021)
DOI /
10.1002/wcms.1581
Hybrid
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23
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Article
Current Status of Carbohydrates Information in the Protein Data Bank
de Meirelles, Joao L.; Nepomuceno, Felipe C.; Pena-Garcia, Jorge; Schmidt, Ricardo Rodriguez; Perez-Sanchez, Horacio; Verli, Hugo
JOURNAL OF CHEMICAL INFORMATION AND MODELING
1549-9596 (2020)
DOI /
10.1021/acs.jcim.9b00874
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7
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Article
Accelerating Big Data Analysis through LASSO-Random Forest Algorithm in QSAR Studies
Motamedi, Fahimeh; Perez-Sanchez, Horacio; Mehridehnavi, Alireza; Fassihi, Afshin; Ghasemi, Fahimeh
BIOINFORMATICS
(2021)
DOI /
10.1093/bioinformatics/btab659
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8
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QN-Docking: An innovative molecular docking methodology based on Q-Networks
Serrano, Antonio; Imbernon, Baldomero; Perez-Sanchez, Horacio; Cecilia, Jose M.; Bueno-Crespo, Andres; Abellan, Jose L.
APPLIED SOFT COMPUTING
1568-4946 (2020)
DOI /
10.1016/j.asoc.2020.106678
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2
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2
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Deep neural network in QSAR studies using deep belief network
Ghasemi, Fahimeh; Mehridehnavi, Alireza; Fassihi, Afshin; Perez-Sanchez, Horacio
APPLIED SOFT COMPUTING
1568-4946 (2018)
DOI /
10.1016/j.asoc.2017.09.040
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6
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Efficient GPU-based parallelization of solvation calculation for the blind docking problem
Saadi, Hocine; Taboudjemat, Nadia Nouali; Rahmoun, Abdellatif; Imbernon, Baldomero; Perez-Sanchez, Horacio; Cecilia, Jose M.
JOURNAL OF SUPERCOMPUTING
0920-8542 (2020)
DOI /
10.1007/s11227-019-02834-5
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6
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Subtractive Genomics, Molecular Docking and Molecular Dynamics Simulation Revealed LpxC as a Potential Drug Target Against Multi-Drug Resistant Klebsiella pneumoniae
Ahmad, Sajjad; Navid, Afifa; Akhtar, Amina Saleem; Azam, Syed Sikander; Wadood, Abdul; Perez-Sanchez, Horacio
INTERDISCIPLINARY SCIENCES-COMPUTATIONAL LIFE SCIENCES
1913-2751 (2019)
DOI /
10.1007/s12539-018-0299-y
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5
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Computational aided acetaminophen - phthalic acid molecularly imprinted polymer design for analytical determination of known and new developed recreational drugs
Paredes-Ramos, M.; Sabin-Lopez, A.; Pena-Garcia, J.; Perez-Sanchez, H.; Lopez-Vilarino, J. M.; De Vicente, M. E. Sastre
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
1093-3263 (2020)
DOI /
10.1016/j.jmgm.2020.107627
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10
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METADOCK 2: a high-throughput parallel metaheuristic scheme for molecular docking
Imbernon, Baldomero; Serrano, Antonio; Bueno-Crespo, Andres; Abellan, Jose L.; Perez-Sanchez, Horacio; Cecilia, Jose M.
BIOINFORMATICS
1367-4803 (2021)
DOI /
10.1093/bioinformatics/btz958
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7
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BRUSELAS: HPC Generic and Customizable Software Architecture for 3D Ligand-Based Virtual Screening of Large Molecular Databases
Banegas-Luna, Antonio J.; Ceron-Carrasco, Jose P.; Puertas-Martin, Savins; Perez-Sanchez, Horacio
JOURNAL OF CHEMICAL INFORMATION AND MODELING
1549-9596 (2019)
DOI /
10.1021/acs.jcim.9b00279
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2
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Maximizing resource usage in multifold molecular dynamics with rCUDA
Prades, Javier; Imbernon, Baldomero; Reano, Carlos; Pena-Garcia, Jorge; Ceron-Carrasco, Jose Pedro; Silla, Federico; Perez-Sanchez, Horacio
INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS
1094-3420 (2020)
DOI /
10.1177/1094342019857131
Green published
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Fuzzy clustering as rational partition method for QSAR
Perez-Garrido, Alfonso; Giron-Rodriguez, Francisco; Bueno-Crespo, Andres; Soto, Jesus; Perez-Sanchez, Horacio; Morales Helguera, Aliuska
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
0169-7439 (2017)
DOI /
10.1016/j.chemolab.2017.04.006
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DIA-DB: A Database and Web Server for the Prediction of Diabetes Drugs
Perez-Sanchez, Horacio; den-Haan, Helena; Pena-Garcia, Jorge; Lozano-Sanchez, Jesus; Martinez Moreno, Maria Encarnacion; Sanchez-Perez, Antonia; Munoz, Andres; Ruiz-Espinosa, Pedro; Pereira, Andreia S. P.; Katsikoudi, Antigoni; Gabaldon Hernandez, Jose Ant
JOURNAL OF CHEMICAL INFORMATION AND MODELING
1549-9596 (2020)
DOI /
10.1021/acs.jcim.0c00107
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Automatic selection of molecular descriptors using random forest: Application to drug discovery
Cano, Gaspar; Garcia-Rodriguez, Jose; Garcia-Garcia, Alberto; Perez-Sanchez, Horacio; Benediktsson, Jon Atli; Thapa, Anil; Barr, Alastair
EXPERT SYSTEMS WITH APPLICATIONS
0957-4174 (2017)
DOI /
10.1016/j.eswa.2016.12.008
Green accepted
