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HPPD: Ligand- and Target-Based Virtual Screening on a Herbicide Target

https://doi.org/10.1021/ci900498n
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Outgoing claims: the papers this work cites, builds on, or argues with.

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A fast method of molecular shape comparison: A simple application of a Gaussian description of molecular shape
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Selecting the right compounds for screening: does Lipinski's Rule of 5 for pharmaceuticals apply to agrochemicals?
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Comparing protein–ligand docking programs is difficult
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Development and validation of a genetic algorithm for flexible docking 1 1Edited by F. E. Cohen
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Molecular surface-volume and property matching to superpose flexible dissimilar molecules
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Three-dimensional hydrogen-bond geometry and probability information from a crystal survey
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Binding site characteristics in structure-based virtual screening: evaluation of current docking tools
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Virtual screening applications: a study of ligand-based methods and different structure representations in four different scenarios
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Bias, reporting, and sharing: computational evaluations of docking methods
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Multiple protein structures and multiple ligands: effects on the apparent goodness of virtual screening results
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Herbicidal 4-hydroxyphenylpyruvate dioxygenase inhibitors—A review of the triketone chemistry story from a Syngenta perspective
inferredcites →https://doi.org/10.1016/j.jmgm.2009.01.003openalex-snapshot
A comparison of ligand based virtual screening methods and application to corticotropin releasing factor 1 receptor
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p-Hydroxyphenylpyruvate dioxygenase is a herbicidal target site for β-triketones from Leptospermum scoparium
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Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation
inferredcites →https://doi.org/10.1021/bi049323oopenalex-snapshot
Structural Basis for Herbicidal Inhibitor Selectivity Revealed by Comparison of Crystal Structures of Plant and Mammalian 4-Hydroxyphenylpyruvate Dioxygenases
inferredcites →https://doi.org/10.1021/ci0503255openalex-snapshot
On Evaluating Molecular-Docking Methods for Pose Prediction and Enrichment Factors
inferredcites →https://doi.org/10.1021/ci600426eopenalex-snapshot
Evaluating Virtual Screening Methods: Good and Bad Metrics for the “Early Recognition” Problem
inferredcites →https://doi.org/10.1021/ci700024qopenalex-snapshot
Fast and Efficient in Silico 3D Screening: Toward Maximum Computational Efficiency of Pharmacophore-Based and Shape-Based Approaches
inferredcites →https://doi.org/10.1021/ci7000346openalex-snapshot
Comparative Performance of Several Flexible Docking Programs and Scoring Functions: Enrichment Studies for a Diverse Set of Pharmaceutically Relevant Targets
inferredcites →https://doi.org/10.1021/ci700052xopenalex-snapshot
Comparison of Topological, Shape, and Docking Methods in Virtual Screening
inferredcites →https://doi.org/10.1021/ci700130jopenalex-snapshot
A Comparison of Field-Based Similarity Searching Methods: CatShape, FBSS, and ROCS
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Comparison of Ligand-Based and Receptor-Based Virtual Screening of HIV Entry Inhibitors for the CXCR4 and CCR5 Receptors Using 3D Ligand Shape Matching and Ligand−Receptor Docking
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How Similar Are Similarity Searching Methods? A Principal Component Analysis of Molecular Descriptor Space
inferredcites →https://doi.org/10.1021/ci800293nopenalex-snapshot
Validation of Molecular Docking Programs for Virtual Screening against Dihydropteroate Synthase
inferredcites →https://doi.org/10.1021/ci800445aopenalex-snapshot
Identifying Novel Molecular Structures for Advanced Melanoma by Ligand-Based Virtual Screening
inferredcites →https://doi.org/10.1021/ci900056copenalex-snapshot
Comparison of Several Molecular Docking Programs: Pose Prediction and Virtual Screening Accuracy
inferredcites →https://doi.org/10.1021/ci900249bopenalex-snapshot
Critical Comparison of Virtual Screening Methods against the MUV Data Set
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Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
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Protein-Based Virtual Screening of Chemical Databases. 1. Evaluation of Different Docking/Scoring Combinations
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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 Shape-Based 3-D Scaffold Hopping Method and Its Application to a Bacterial Protein−Protein Interaction
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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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Comparison of Automated Docking Programs as Virtual Screening Tools
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A Critical Assessment of Docking Programs and Scoring Functions
inferredcites →https://doi.org/10.1021/jm0603365openalex-snapshot
Comparison of Shape-Matching and Docking as Virtual Screening Tools
inferredcites →https://doi.org/10.1021/jm8001058openalex-snapshot
Assessment of Scaffold Hopping Efficiency by Use of Molecular Interaction Fingerprints
inferredcites →https://doi.org/10.1023/a:1007996124545openalex-snapshot
Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes
inferredcites →https://doi.org/10.1023/a:1016387816342openalex-snapshot
Effectiveness of graph-based and fingerprint-based similarity measures for virtual screening of 2D chemical structure databases
inferredcites →https://doi.org/10.1039/b409865jopenalex-snapshot
Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures
inferredcites →https://doi.org/10.1177/1087057105281365openalex-snapshot
Using Extended-Connectivity Fingerprints with Laplacian-Modified Bayesian Analysis in High-Throughput Screening Follow-Up
inferredcites →https://doi.org/10.1564/20feb09openalex-snapshot
New HPPD-Inhibitors – A Proven Mode of Action as a New Hope to Solve Current Weed Problems
inferredcites →https://doi.org/10.2533/000942903777678641openalex-snapshot
Physical and Molecular Properties of Agrochemicals: An Analysis of Screen Inputs, Hits, Leads, and Products

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