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A Critical Assessment of the Performance of Protein−Ligand Scoring Functions Based on NMR Chemical Shift Perturbations
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function
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Characterization of Ligand Binding by Saturation Transfer Difference NMR Spectroscopy
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A Solution-Phase Chemical Approach to a New Crystal Structure of Cobalt
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High throughput docking for library design and library prioritization
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Approaches to the Description and Prediction of the Binding Affinity of Small-Molecule Ligands to Macromolecular Receptors
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Parallelization of MRCI based on hole‐particle symmetry
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The Amber biomolecular simulation programs
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A Fast Flexible Docking Method using an Incremental Construction Algorithm
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Knowledge-based scoring function to predict protein-ligand interactions
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High-throughput docking as a source of novel drug leads
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High-throughput docking for lead generation
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Computational approaches to molecular recognition
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Free Energy Simulations Come of Age: Protein−Ligand Recognition
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Free energy calculations: Applications to chemical and biochemical phenomena
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A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules
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SOS-NMR: A Saturation Transfer NMR-Based Method for Determining the Structures of Protein−Ligand Complexes
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Protein−Ligand NOE Matching: A High-Throughput Method for Binding Pose Evaluation That Does Not Require Protein NMR Resonance Assignments
inferredcites →https://doi.org/10.1021/jm0003992openalex-snapshot
Detailed Analysis of Scoring Functions for Virtual Screening
inferredcites →https://doi.org/10.1021/jm001044lopenalex-snapshot
Protein-Based Virtual Screening of Chemical Databases. 1. Evaluation of Different Docking/Scoring Combinations
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Comparative Evaluation of 11 Scoring Functions for Molecular Docking
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Kinases, Homology Models, and High Throughput Docking
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Discovery of a Long-Chain Carbamoyl Aminocarnitine Derivative, a Reversible Carnitine Palmitoyltransferase Inhibitor with Antiketotic and Antidiabetic Activity
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Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy
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Glide: A New Approach for Rapid, Accurate Docking and Scoring. 2. Enrichment Factors in Database Screening
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A Critical Assessment of Docking Programs and Scoring Functions
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Rationally Designed Nucleoside Antibiotics That Inhibit Siderophore Biosynthesis of Mycobacterium tuberculosis
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A General and Fast Scoring Function for Protein−Ligand Interactions: A Simplified Potential Approach
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Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes
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Prediction of binding constants of protein ligands: A fast method for the prioritization of hits obtained from de novo design or 3D database search programs
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DOCK 4.0: Search strategies for automated molecular docking of flexible molecule databases
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Further development and validation of empirical scoring functions for structure-based binding affinity prediction
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Green groups baulk at joining nanotechnology talks
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Virtual screening of chemical libraries
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Docking and scoring in virtual screening for drug discovery: methods and applications
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Solution structure of a neurotrophic ligand bound to FKBP12 and its effects on protein dynamics
inferredcites →https://doi.org/10.1063/1.1752877openalex-snapshot
Fast semiempirical calculations for nuclear magnetic resonance chemical shifts: A divide-and-conquer approach
inferredcites →https://doi.org/10.1146/annurev.biophys.32.110601.142532openalex-snapshot
Molecular Recognition and Docking Algorithms
inferredcites →https://doi.org/10.2174/1381612053382106openalex-snapshot
Docking: Successes and Challenges
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eHiTS: An Innovative Approach to the Docking and Scoring Function Problems
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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On-the-Fly Integration of Data from a Spin-Diffusion-Based NMR Experiment into Protein–Ligand Docking
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