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FLAP: GRID Molecular Interaction Fields in Virtual Screening. Validation using the DUD Data Set

https://doi.org/10.1021/ci100221g
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What this work says

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

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Comparative evaluation of eight docking tools for docking and virtual screening accuracy
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Enhancing the Effectiveness of Ligand‐Based Virtual Screening Using Data Fusion
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GALAHAD: 1. Pharmacophore identification by hypermolecular alignment of ligands in 3D
inferredcites →https://doi.org/10.1007/s10822-008-9181-zopenalex-snapshot
Managing bias in ROC curves
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Recommendations for evaluation of computational methods
inferredcites →https://doi.org/10.1016/0022-2836(82)90153-xopenalex-snapshot
A geometric approach to macromolecule-ligand interactions
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Consensus scoring for protein–ligand interactions
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Molecular fields in drug discovery: getting old or reaching maturity?
inferredcites →https://doi.org/10.1016/s0928-0987(00)00162-7openalex-snapshot
VolSurf: a new tool for the pharmacokinetic optimization of lead compounds
inferredcites →https://doi.org/10.1016/s1093-3263(01)00125-5openalex-snapshot
Consensus scoring for ligand/protein interactions
inferredcites →https://doi.org/10.1021/ci049626popenalex-snapshot
Virtual Screening and Scaffold Hopping Based on GRID Molecular Interaction Fields
inferredcites →https://doi.org/10.1021/ci049961dopenalex-snapshot
Topomers: A Validated Protocol for Their Self-Consistent Generation
inferredcites →https://doi.org/10.1021/ci050026fopenalex-snapshot
Improved FlexX Docking Using FlexS-Determined Base Fragment Placement
inferredcites →https://doi.org/10.1021/ci600253eopenalex-snapshot
A Common Reference Framework for Analyzing/Comparing Proteins and Ligands. Fingerprints for Ligands And Proteins (FLAP): Theory and Application
inferredcites →https://doi.org/10.1021/ci700018yopenalex-snapshot
New and Original pKa Prediction Method Using Grid Molecular Interaction Fields
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/ci700239topenalex-snapshot
Consensus Scoring with Feature Selection for Structure-Based Virtual Screening
inferredcites →https://doi.org/10.1021/ci700253hopenalex-snapshot
Lessons in Molecular Recognition. 2. Assessing and Improving Cross-Docking Accuracy
inferredcites →https://doi.org/10.1021/ci800110popenalex-snapshot
FieldScreen: Virtual Screening Using Molecular Fields. Application to the DUD Data Set
inferredcites →https://doi.org/10.1021/ci800340jopenalex-snapshot
Tautomer Enumeration and Stability Prediction for Virtual Screening on Large Chemical Databases
inferredcites →https://doi.org/10.1021/ja00205a001openalex-snapshot
Molecular mechanics. The MM3 force field for hydrocarbons. 1
inferredcites →https://doi.org/10.1021/ja00205a002openalex-snapshot
Molecular mechanics. The MM3 force field for hydrocarbons. 2. Vibrational frequencies and thermodynamics
inferredcites →https://doi.org/10.1021/ja00205a003openalex-snapshot
Molecular mechanics. The MM3 force field for hydrocarbons. 3. The van der Waals' potentials and crystal data for aliphatic and aromatic hydrocarbons
inferredcites →https://doi.org/10.1021/jm000941mopenalex-snapshot
GRid-INdependent Descriptors (GRIND): A Novel Class of Alignment-Independent Three-Dimensional Molecular Descriptors
inferredcites →https://doi.org/10.1021/jm001044lopenalex-snapshot
Protein-Based Virtual Screening of Chemical Databases. 1. Evaluation of Different Docking/Scoring Combinations
inferredcites →https://doi.org/10.1021/jm00145a002openalex-snapshot
A computational procedure for determining energetically favorable binding sites on biologically important macromolecules
inferredcites →https://doi.org/10.1021/jm040163oopenalex-snapshot
A Shape-Based 3-D Scaffold Hopping Method and Its Application to a Bacterial Protein−Protein Interaction
inferredcites →https://doi.org/10.1021/jm049113+openalex-snapshot
Anchor−GRIND: Filling the Gap between Standard 3D QSAR and the GRid-INdependent Descriptors
inferredcites →https://doi.org/10.1021/jm049501bopenalex-snapshot
“Lead Hopping”. Validation of Topomer Similarity as a Superior Predictor of Similar Biological Activities
inferredcites →https://doi.org/10.1021/jm050040jopenalex-snapshot
Parameter Estimation for Scoring Protein−Ligand Interactions Using Negative Training Data
inferredcites →https://doi.org/10.1021/jm050362nopenalex-snapshot
A Critical Assessment of Docking Programs and Scoring Functions
inferredcites →https://doi.org/10.1021/jm0604373openalex-snapshot
Calcium Channel Antagonists Discovered by a Multidisciplinary Approach
inferredcites →https://doi.org/10.1021/jm0608356openalex-snapshot
Benchmarking Sets for Molecular Docking
inferredcites →https://doi.org/10.1021/jm061259gopenalex-snapshot
SHOP: Scaffold HOPping by GRID-Based Similarity Searches
inferredcites →https://doi.org/10.1021/jm061440popenalex-snapshot
Virtual Screening for Novel Openers of Pancreatic KATP Channels
inferredcites →https://doi.org/10.1021/jm0705096openalex-snapshot
CYP2C9 Structure−Metabolism Relationships: Optimizing the Metabolic Stability of COX-2 Inhibitors
inferredcites →https://doi.org/10.1021/jm800151nopenalex-snapshot
Discovery of Novel and Cardioselective Diltiazem-like Calcium Channel Blockers via Virtual Screening
inferredcites →https://doi.org/10.1021/jm990968+openalex-snapshot
Predicting Blood−Brain Barrier Permeation from Three-Dimensional Molecular Structure
inferredcites →https://doi.org/10.1023/a:1008752200506openalex-snapshot
Combination of molecular similarity measures using data fusion
inferredcites →https://doi.org/10.1038/363418a0openalex-snapshot
Rational design of potent sialidase-based inhibitors of influenza virus replication
inferredcites →https://doi.org/10.1039/b409813gopenalex-snapshot
Molecular similarity: a key technique in molecular informatics
inferredcites →https://doi.org/10.1097/00045391-200607000-00020openalex-snapshot
Molecular Interaction Fields
inferredcites →https://doi.org/10.1517/17460441.3.8.841openalex-snapshot
What has virtual screening ever done for drug discovery?

What points at this work

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

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