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Ligand Bias of Scoring Functions in Structure-Based Virtual Screening

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

inferredcites →https://doi.org/10.1002/prot.20088openalex-snapshot

A detailed comparison of current docking and scoring methods on systems of pharmaceutical relevance

inferredcites →https://doi.org/10.1006/jmbi.1996.0477openalex-snapshot

A Fast Flexible Docking Method using an Incremental Construction Algorithm

inferredcites →https://doi.org/10.1006/jmbi.1996.0897openalex-snapshot

Development and validation of a genetic algorithm for flexible docking 1 1Edited by F. E. Cohen

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Binding site characteristics in structure-based virtual screening: evaluation of current docking tools

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A geometric approach to macromolecule-ligand interactions

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Development of New Hydroxamate Matrix Metalloproteinase Inhibitors Derived from Functionalized 4-Aminoprolines

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Detailed Analysis of Scoring Functions for Virtual Screening

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Protein-Based Virtual Screening of Chemical Databases. 1. Evaluation of Different Docking/Scoring Combinations

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Design, Synthesis, and Structure−Activity Relationships of a Series of 3-[2-(1-Benzylpiperidin-4-yl)ethylamino]pyridazine Derivatives as Acetylcholinesterase Inhibitors

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Structural Studies of the Resistance of Influenza Virus Neuramindase to Inhibitors

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General Model for Estimation of the Inhibition of Protein Kinases Using Monte Carlo Simulations

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Assessing Scoring Functions for Protein−Ligand Interactions

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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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Virtual Screening Workflow Development Guided by the “Receiver Operating Characteristic” Curve Approach. Application to High-Throughput Docking on Metabotropic Glutamate Receptor Subtype 4

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Optimization and Validation of a Docking-Scoring Protocol; Application to Virtual Screening for COX-2 Inhibitors

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What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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inferred← citeshttps://doi.org/10.1007/978-1-4939-7404-7_4openalex-snapshot

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inferred← citeshttps://doi.org/10.1007/s10822-014-9789-0openalex-snapshot

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inferred← citeshttps://doi.org/10.1007/s10910-010-9760-9openalex-snapshot

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inferred← citeshttps://doi.org/10.1016/j.drudis.2007.12.002openalex-snapshot

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inferred← citeshttps://doi.org/10.1016/j.jmb.2010.07.021openalex-snapshot

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inferred← citeshttps://doi.org/10.1016/j.jmgm.2007.11.005openalex-snapshot

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inferred← citeshttps://doi.org/10.1016/j.jmgm.2017.11.003openalex-snapshot

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inferred← citeshttps://doi.org/10.1016/j.sbi.2008.11.009openalex-snapshot

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inferred← citeshttps://doi.org/10.1021/ci200175hopenalex-snapshot

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CSAR Benchmark Exercise of 2010: Combined Evaluation Across All Submitted Scoring Functions

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Hot Spots and Transient Pockets: Predicting the Determinants of Small-Molecule Binding to a Protein–Protein Interface

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Unbiasing Scoring Functions: A New Normalization and Rescoring Strategy

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inferred← citeshttps://doi.org/10.1039/b609116bopenalex-snapshot

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inferred← citeshttps://doi.org/10.2174/092986712799945021openalex-snapshot

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inferred← citeshttps://doi.org/10.2174/1389557520666200204121129openalex-snapshot

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