Is high performance computing a requirement for novel drug discovery and how will this impact academic efforts?
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Horacio Pérez-Sánchez | P. M. Ortigosa | Savíns Puertas-Martín | Antonio J Banegas-Luna | María Paredes-Ramos | Juana L Redondo | Pilar M Ortigosa | Ol'Ha O Brovarets' | H. Pérez‐Sánchez | O. Brovarets’ | S. Puertas-Martín | A. Banegas-Luna | M. Paredes-Ramos | J. L. Redondo
[1] Kaisa Sere,et al. Superposition Refinement of Parallel Algorithms , 1991, FORTE.
[2] Gisbert Schneider,et al. Automated De Novo Drug Design: Are We Nearly There Yet? , 2019, Angewandte Chemie.
[3] Mario Roberto Senger,et al. Dealing with frequent hitters in drug discovery: a multidisciplinary view on the issue of filtering compounds on biological screenings , 2019, Expert opinion on drug discovery.
[4] Horacio Emilio Pérez Sánchez,et al. BRUSELAS: HPC Generic and Customizable Software Architecture for 3D Ligand-Based Virtual Screening of Large Molecular Databases , 2019, J. Chem. Inf. Model..
[5] Simone Brogi,et al. Computational Approaches for Drug Discovery , 2019, Molecules.
[6] Umashankar Vetrivel,et al. POAP: A GNU parallel based multithreaded pipeline of open babel and AutoDock suite for boosted high throughput virtual screening , 2018, Comput. Biol. Chem..
[7] Cheng Luo,et al. Applying high-performance computing in drug discovery and molecular simulation , 2016, National science review.
[8] David Ryan Koes,et al. Protein-Ligand Scoring with Convolutional Neural Networks , 2016, Journal of chemical information and modeling.
[9] Jesse J. Berwald,et al. The Mathematics of Quantum-Enabled Applications on the D-Wave Quantum Computer , 2018, Notices of the American Mathematical Society.
[10] Domingo Giménez,et al. METADOCK: A parallel metaheuristic schema for virtual screening methods , 2018, Int. J. High Perform. Comput. Appl..
[11] Jürgen Schmidhuber,et al. Deep learning in neural networks: An overview , 2014, Neural Networks.
[12] Michal Brylinski,et al. Accelerated Structural Bioinformatics for Drug Discovery , 2016 .
[13] Yurii S. Moroz,et al. Ultra-large library docking for discovering new chemotypes , 2019, Nature.
[14] Guo-Wei Wei,et al. Representability of algebraic topology for biomolecules in machine learning based scoring and virtual screening , 2017, PLoS Comput. Biol..
[15] Ivan Merelli,et al. Advances in distributed computing with modern drug discovery , 2018, Expert opinion on drug discovery.
[16] Gustavo Henrique Goulart Trossini,et al. Use of machine learning approaches for novel drug discovery , 2016, Expert opinion on drug discovery.
[17] Alán Aspuru-Guzik,et al. Reinforced Adversarial Neural Computer for de Novo Molecular Design , 2018, J. Chem. Inf. Model..
[18] Alejandro Panjkovich,et al. PARS: a web server for the prediction of Protein Allosteric and Regulatory Sites , 2014, Bioinform..
[19] Russ B Altman,et al. Machine learning in chemoinformatics and drug discovery. , 2018, Drug discovery today.
[20] Antonio Lavecchia,et al. Machine-learning approaches in drug discovery: methods and applications. , 2015, Drug discovery today.
[21] Cícero Nogueira dos Santos,et al. Boosting Docking-Based Virtual Screening with Deep Learning , 2016, J. Chem. Inf. Model..
[22] Zheng Zhu,et al. Structure‐based discovery of clinically approved drugs as Zika virus NS2B‐NS3 protease inhibitors that potently inhibit Zika virus infection in vitro and in vivo , 2017, Antiviral research.
[23] SchmidhuberJürgen. Deep learning in neural networks , 2015 .
[24] Xudong Huang,et al. Deep learning and virtual drug screening , 2018, Future medicinal chemistry.
[25] Pedro J. Ballester,et al. Performance of machine-learning scoring functions in structure-based virtual screening , 2017, Scientific Reports.
[26] Wolfgang Wenzel,et al. Optimization methods for virtual screening on novel computational architectures. , 2011, Current computer-aided drug design.
[27] Thomas Blaschke,et al. Exploring the GDB-13 chemical space using deep generative models , 2018, Journal of Cheminformatics.
[28] Brian K. Shoichet,et al. Virtual screening of chemical libraries , 2004, Nature.
[29] Gareth Jones,et al. The cloud and other new computational methods to improve molecular modelling , 2014, Expert opinion on drug discovery.