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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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Ionic Dialysance and Conductivity Modeling., , , , , and . Modelling and Control of Dialysis Systems (2), volume 405 of Studies in Computational Intelligence, Springer, (2013)Binding Residence Time through Scaled Molecular Dynamics: A Prospective Application to hDAAO Inhibitors., , , , , , and . J. Chem. Inf. Model., 58 (11): 2255-2265 (2018)Unveiling the Atomic-Level Determinants of Acylase-Ligand Complexes: An Experimental and Computational Study., , , , and . J. Chem. Inf. Model., 55 (10): 2227-2241 (2015)In Silico Deconstruction of ATP-Competitive Inhibitors of Glycogen Synthase Kinase-3β., , , , , and . J. Chem. Inf. Model., 52 (12): 3233-3244 (2012)Fully Flexible Docking via Reaction-Coordinate-Independent Molecular Dynamics Simulations., , , , and . J. Chem. Inf. Model., 58 (2): 490-500 (2018)Exploring Conformational Dynamics of the Extracellular Venus flytrap Domain of the GABAB Receptor: A Path-Metadynamics Study., , , , , , and . J. Chem. Inf. Model., 60 (4): 2294-2303 (2020)Assessing the Effectiveness of Non-Turing Computing Paradigms., , , , and . IEEE Access, (2023)On the Stability of Feature Selection in Multiomics Data., , , , , and . IJCNN, page 1-7. IEEE, (2021)Molecular basis of cyclooxygenase enzymes (COXs) selective inhibition., , , , , , and . Proceedings of the National Academy of Sciences, 107 (12): 5411-5416 (2010)Kinetics of protein-ligand unbinding via smoothed potential molecular dynamics simulations, , , , , and . Scientific Reports, (June 2015)