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Title:
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PARALLEL BLIND VIRTUAL SCREENING WITH IMPLICIT SOLVATION MODELS |
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Author(s):
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Horacio Pérez-Sánchez, Eduardo Cepas-Quiñonero, José M. Cecilia, José M. García |
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ISBN:
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978-989-8533-14-2 |
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Editors:
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Hans Weghorn and Pedro Isaías |
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Year:
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2012 |
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Edition:
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Single |
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Keywords:
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Parallel Computing, GPUs, High Performance Computing, Drug Discovery, Computational Biology |
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Type:
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Poster/Demonstration |
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First Page:
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421 |
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Last Page:
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423 |
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Language:
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English |
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Cover:
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Full Contents:
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click to dowload 
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Paper Abstract:
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Virtual Screening (VS) methods can considerably aid clinical research, predicting how ligands interact with drug targets. We present a novel VS methodology that uses implicit solvation models to scan the whole protein surface in order to find new hotspots depending on each ligand, and avoiding bias present in many current VS methods, since they assume same binding site for different ligands. Furthermore, our methodology is completely designed from scratch on last generation massively parallel GPU hardware, running up to 64 times faster than in a desktop computer and allowing fast processing of large ligand databases over the whole protein surface. |
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