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Prediction of Enzyme Binding: Human Thrombin Inhibition Study by Quantum Chemical and Artificial Intelligence Methods Based on X-ray Structures
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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CHARMM : A program for macromolecular energy, minimization, and dynamics calculations
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General atomic and molecular electronic structure system
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Crystallographic determination of the structures of human α‐thrombin complexed with BMS‐186282 and BMS‐189090
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A player of many parts: The spotlight falls on thrombin's structure
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Crystal structures of thrombin with thiazole-containing inhibitors: probes of the S1' binding site
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Crystallographic analysis at 3.0-A resolution of the binding to human thrombin of four active site-directed inhibitors.
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The protein data bank: A computer-based archival file for macromolecular structures
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Highly Selective Mechanism-Based Thrombin Inhibitors: Structures of Thrombin and Trypsin Inhibited with Rigid Peptidyl Aldehydes
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Prediction of Inhibitor Binding Free Energies by Quantum Neural Networks. Nucleoside Analogues Binding to Trypanosomal Nucleoside Hydrolase
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Bound Structures of Novel P3−P1‘ β-Strand Mimetic Inhibitors of Thrombin
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Three-Dimensional Quantitative Structure−Activity Relationship Analyses Using Comparative Molecular Field Analysis and Comparative Molecular Similarity Indices Analysis To Elucidate Selectivity Differences of Inhibitors Binding to Trypsin, Thrombin, and Factor Xa
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The maximal affinity of ligands
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Molecular structures and conformations of three 3-azabicyclononanes
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Recent Advances in Drug Design With Machine Learning
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Prediction of binding affinities of thrombin and trypsin inhibitors by chemometric modeling
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ChemInform Abstract: Prediction of Enzyme Binding: Human Thrombin Inhibition Study by Quantum Chemical and Artificial Intelligence Methods Based on X‐Ray Structures.
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