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Semiempirical Comparative Binding Energy Analysis (SE-COMBINE) of a Series of Trypsin Inhibitors
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Linear scaling molecular orbital calculations of biological systems using the semiempirical divide and conquer method
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Quantum similarity QSAR: Study of inhibitors binding to thrombin, trypsin, and factor Xa, including a comparison with CoMFA and CoMSIA methods
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Mean squared error of prediction (MSEP) estimates for principal component regression (PCR) and partial least squares regression (PLSR)
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PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods
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Factorising ligand affinity: a combined thermodynamic and crystallographic study of trypsin and thrombin inhibition†
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Comparative Molecular Similarity Indices Analysis: CoMSIA
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Geometry of binding of the Nα‐tosylated piperidides of m‐amidino‐, p‐amidino‐ and p‐guanidino phenylalanine to thrombin and trypsin
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Organic Chemistry of Enzyme-Catalyzed Reactions
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Studies on the Active Center of Trypsin
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Quantitative approach to biochemical structure-activity relationships
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The coagulation cascade: initiation, maintenance, and regulation
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Robust Fuzzy Principal Component Analysis (FPCA). A Comparative Study Concerning Interaction of Carbon−Hydrogen Bonds with Molybdenum−Oxo Bonds
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On the Physical Interpretation of QSAR Models
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A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules
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Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
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Ground states of molecules. 39. MNDO results for molecules containing hydrogen, carbon, nitrogen, and oxygen
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A Quantum Mechanics-Based Scoring Function: Study of Zinc Ion-Mediated Ligand Binding
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Pairwise Decomposition of Residue Interaction Energies Using Semiempirical Quantum Mechanical Methods in Studies of Protein−Ligand Interaction
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Prediction of Drug Binding Affinities by Comparative Binding Energy Analysis
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Binding of a Diverse Set of Ligands to Avidin and Streptavidin: An Accurate Quantitative Prediction of Their Relative Affinities by a Combination of Molecular Mechanics and Continuum Solvent Models
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Virtual Screening with Flexible Docking and COMBINE-Based Models. Application to a Series of Factor Xa Inhibitors
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Assessing Scoring Functions for Protein−Ligand Interactions
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Large-Scale Validation of a Quantum Mechanics Based Scoring Function: Predicting the Binding Affinity and the Binding Mode of a Diverse Set of Protein−Ligand Complexes
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Synthesis and Structure−Activity Relationships of Potent Thrombin Inhibitors: Piperazides of 3-Amidinophenylalanine
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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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Extension of MNDO to d Orbitals: Parameters and Results for the Second-Row Elements and for the Zinc Group
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Fast, accurate semiempirical molecular orbital calculations for macromolecules
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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