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Optimizing the Signal-to-Noise Ratio of Scoring Functions for Protein−Ligand Docking

https://doi.org/10.1021/ci700345n
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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/(sici)1097-0258(19980515)17:9<1033::aid-sim784>3.0.co;2-zopenalex-snapshot
Maximum likelihood estimation of receiver operating characteristic (ROC) curves from continuously-distributed data
inferredcites →https://doi.org/10.1002/1521-3773(20020802)41:15<2644::aid-anie2644>3.0.co;2-oopenalex-snapshot
Approaches to the Description and Prediction of the Binding Affinity of Small-Molecule Ligands to Macromolecular Receptors
inferredcites →https://doi.org/10.1002/prot.10232openalex-snapshot
A new test set for validating predictions of protein–ligand interaction
inferredcites →https://doi.org/10.1007/978-0-387-21606-5openalex-snapshot
The Elements of Statistical Learning
inferredcites →https://doi.org/10.1007/s00894-004-0201-1openalex-snapshot
ProPose: a docking engine based on a fully configurable protein–ligand interaction model
inferredcites →https://doi.org/10.1016/0005-2795(75)90109-9openalex-snapshot
Comparison of the predicted and observed secondary structure of T4 phage lysozyme
inferredcites →https://doi.org/10.1021/ci0496393openalex-snapshot
ProPose: Steered Virtual Screening by Simultaneous Protein−Ligand Docking and Ligand−Ligand Alignment
inferredcites →https://doi.org/10.1021/ci050036gopenalex-snapshot
POEM: Parameter Optimization Using Ensemble Methods: Application to Target Specific Scoring Functions
inferredcites →https://doi.org/10.1021/ci060027nopenalex-snapshot
Assessing the Discriminatory Power of Scoring Functions for Virtual Screening
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/ja055804zopenalex-snapshot
Combination of a Modified Scoring Function with Two-Dimensional Descriptors for Calculation of Binding Affinities of Bulky, Flexible Ligands to Proteins
inferredcites →https://doi.org/10.1021/jm00194a020openalex-snapshot
Distance geometry approach to rationalizing binding data
inferredcites →https://doi.org/10.1021/jm00194a021openalex-snapshot
Synthesis of benzo-15-crown-5 polyethers, anticoccidial ionophore analogs
inferredcites →https://doi.org/10.1021/jm00196a017openalex-snapshot
Chance factors in studies of quantitative structure-activity relationships
inferredcites →https://doi.org/10.1021/jm00196a018openalex-snapshot
A preliminary structure-activity study of the mixed-function oxidase inhibitor, 7,8-benzoflavone
inferredcites →https://doi.org/10.1021/jm00223a002openalex-snapshot
Synthesis and adrenoreceptor blocking action of aziridinium ions derived from phenoxybenzamine and dibenamine
inferredcites →https://doi.org/10.1021/jm020472jopenalex-snapshot
Informative Library Design as an Efficient Strategy to Identify and Optimize Leads: Application to Cyclin-Dependent Kinase 2 Antagonists
inferredcites →https://doi.org/10.1021/jm030489hopenalex-snapshot
Assessing Scoring Functions for Protein−Ligand Interactions
inferredcites →https://doi.org/10.1021/jm049081qopenalex-snapshot
Validation and Use of the MM-PBSA Approach for Drug Discovery
inferredcites →https://doi.org/10.1021/jm049092jopenalex-snapshot
Virtual Screening Workflow Development Guided by the “Receiver Operating Characteristic” Curve Approach. Application to High-Throughput Docking on Metabotropic Glutamate Receptor Subtype 4
inferredcites →https://doi.org/10.1021/jm050362nopenalex-snapshot
A Critical Assessment of Docking Programs and Scoring Functions
inferredcites →https://doi.org/10.1021/jm061021sopenalex-snapshot
Protein-Ligand Binding Affinity Predictions by Implicit Solvent Simulations: A Tool for Lead Optimization?
inferredcites →https://doi.org/10.1080/01621459.1952.10483441openalex-snapshot
Use of Ranks in One-Criterion Variance Analysis
inferredcites →https://doi.org/10.1126/science.281.5376.538openalex-snapshot
Synthesis of Macroporous Minerals with Highly Ordered Three-Dimensional Arrays of Spheroidal Voids
inferredcites →https://doi.org/10.1148/radiology.148.3.6878708openalex-snapshot
A method of comparing the areas under receiver operating characteristic curves derived from the same cases.
inferredcites →https://doi.org/10.1177/1087057106296047openalex-snapshot
Three Mechanistically Distinct Kinase Assays Compared: Measurement of Intrinsic ATPase Activity Identified the Most Comprehensive Set of ITK Inhibitors
inferredcites →https://doi.org/10.1214/aoms/1177729694openalex-snapshot
On Information and Sufficiency
inferredcites →https://doi.org/10.2174/092986706779026165openalex-snapshot
Towards Predictive Ligand Design With Free-Energy Based Computational Methods?

What points at this work

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

inferred← citeshttps://doi.org/10.1002/chin.200824200openalex-snapshot
ChemInform Abstract: Optimizing the Signal‐to‐Noise Ratio of Scoring Functions for Protein—Ligand Docking.
inferred← citeshttps://doi.org/10.1007/7355_2009_3openalex-snapshot
Lead Discovery Using Virtual Screening
inferred← citeshttps://doi.org/10.1007/978-3-319-50042-3_4openalex-snapshot
In Silico ADME Techniques Used in Early-Phase Drug Discovery
inferred← citeshttps://doi.org/10.1007/s10822-009-9276-1openalex-snapshot
Robust optimization of scoring functions for a target class
inferred← citeshttps://doi.org/10.1016/j.drudis.2009.03.013openalex-snapshot
Targeted scoring functions for virtual screening
inferred← citeshttps://doi.org/10.1080/1062936x.2010.502299openalex-snapshot
Theory of docking scores and its application to a customizable scoring function
inferred← citeshttps://doi.org/10.1186/1471-2105-11-193openalex-snapshot
A knowledge-guided strategy for improving the accuracy of scoring functions in binding affinity prediction
inferred← citeshttps://doi.org/10.1186/s12859-017-1750-5openalex-snapshot
Enhance the performance of current scoring functions with the aid of 3D protein-ligand interaction fingerprints
inferred← citeshttps://doi.org/10.1208/s12248-012-9322-0openalex-snapshot
Structure-Based Virtual Screening for Drug Discovery: a Problem-Centric Review
inferred← citeshttps://doi.org/10.1517/17460441.3.9.1011openalex-snapshot
Virtual screening of chemical libraries for drug discovery
inferred← citeshttps://doi.org/10.4018/978-1-5225-0115-2.ch009openalex-snapshot
Scoring Functions of Protein-Ligand Interactions
inferred← citeshttps://doi.org/10.4018/978-1-5225-0549-5.ch036openalex-snapshot
Scoring Functions of Protein-Ligand Interactions
inferred← citeshttps://doi.org/10.4155/fmc.09.7openalex-snapshot
Overview of Computational Methods Employed in Early-Stage Drug Discovery
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