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A Pipeline To Enhance Ligand Virtual Screening: Integrating Molecular Dynamics and Fingerprints for Ligand and Proteins.

, , , , , , , , and . J. Chem. Inf. Model., 55 (10): 2256-2274 (2015)

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SHREC 2022: Protein-ligand binding site recognition., , , , , , , , , and 5 other author(s). Comput. Graph., (2022)CUDA Accelerated Blobby Molecular Surface Generation., , , , , , and . PPAM (1), volume 7203 of Lecture Notes in Computer Science, page 347-356. Springer, (2011)Addendum to BiKi Life Sciences: A New Suite for Molecular Dynamics and Related Methods in Drug Discovery., , , , and . J. Chem. Inf. Model., 58 (8): 1721 (2018)Solving the Linearized Poisson-Boltzmann Equation on GPUs Using CUDA., , , , and . PDP, page 420-426. IEEE Computer Society, (2013)AClAP, Autonomous hierarchical agglomerative Cluster Analysis based protocol to partition conformational datasets., , , and . ISMB (Supplement of Bioinformatics), page 58-65. (2006)Finding Principal Paths in Data Space., , and . IEEE Trans. Neural Networks Learn. Syst., 30 (8): 2449-2462 (2019)Rapid grid-based construction of the molecular surface and the use of induced surface charge to calculate reaction field energies: Applications to the molecular systems and geometric objects., , , , , and . J. Comput. Chem., 23 (1): 128-137 (2002)GPU linear and non-linear Poisson-Boltzmann solver module for DelPhi., , and . Bioinform., 30 (4): 569-570 (2014)CUDA accelerated molecular surface generation., , , , , and . Concurr. Comput. Pract. Exp., 26 (10): 1819-1831 (2014)Import Vector Domain Description: A Kernel Logistic One-Class Learning Algorithm., and . IEEE Trans. Neural Networks Learn. Syst., 28 (7): 1722-1729 (2017)