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Introduction of an Information-Theoretic Method to Predict Recovery Rates of Active Compounds for Bayesian in Silico Screening: Theory and Screening Trials

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What this work says

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

inferredcites →https://doi.org/10.1002/0471200611openalex-snapshot

Elements of Information Theory

inferredcites →https://doi.org/10.1016/0016-0032(59)90368-0openalex-snapshot

Information theory and statistics

inferredcites →https://doi.org/10.1016/s1093-3263(00)00061-9openalex-snapshot

Effectiveness of retrieval in similarity searches of chemical databases: a review of performance measures

inferredcites →https://doi.org/10.1016/s1359-6446(02)02411-xopenalex-snapshot

Why do we need so many chemical similarity search methods?

inferredcites →https://doi.org/10.1021/ci0001482openalex-snapshot

Selected Concepts and Investigations in Compound Classification, Molecular Descriptor Analysis, and Virtual Screening

inferredcites →https://doi.org/10.1021/ci0102867openalex-snapshot

Differential Shannon Entropy as a Sensitive Measure of Differences in Database Variability of Molecular Descriptors

inferredcites →https://doi.org/10.1021/ci050276wopenalex-snapshot

Anatomy of Fingerprint Search Calculations on Structurally Diverse Sets of Active Compounds

inferredcites →https://doi.org/10.1021/ci050510iopenalex-snapshot

A Distance Function for Retrieval of Active Molecules from Complex Chemical Space Representations

inferredcites →https://doi.org/10.1021/ci9800211openalex-snapshot

Chemical Similarity Searching

inferredcites →https://doi.org/10.1038/nrd941openalex-snapshot

Integration of virtual and high-throughput screening

What points at this work

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

inferred← citeshttps://doi.org/10.1002/9780470567623.ch4openalex-snapshot

Data Mining Approaches for Compound Selection and Iterative Screening

inferred← citeshttps://doi.org/10.1002/9781118618110.ch15openalex-snapshot

Virtual Screening Methods

inferred← citeshttps://doi.org/10.1002/9783527628766.biblioopenalex-snapshot

Bibliography

inferred← citeshttps://doi.org/10.1002/9783527633326.ch3openalex-snapshot

Ligand‐Based Virtual Screening

inferred← citeshttps://doi.org/10.1002/9783527645121.ch8openalex-snapshot

Statistical Methods for Predicting Compound Recovery Rates for Ligand‐Based Virtual Screening and Assessing the Probability of Activity

inferred← citeshttps://doi.org/10.1002/cmdc.200700090openalex-snapshot

Introduction of a Generally Applicable Method to Estimate Retrieval of Active Molecules for Similarity Searching using Fingerprints

inferred← citeshttps://doi.org/10.1002/cmdc.200900243openalex-snapshot

Molecular Fingerprint Recombination: Generating Hybrid Fingerprints for Similarity Searching from Different Fingerprint Types

inferred← citeshttps://doi.org/10.1002/sam.10035openalex-snapshot

Predicting the similarity search performance of fingerprints and their combination with molecular property descriptors using probabilistic and information theoretic modeling

inferred← citeshttps://doi.org/10.1007/978-1-60761-839-3_6openalex-snapshot

Predicting the Performance of Fingerprint Similarity Searching

inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00244openalex-snapshot

The Often-Overlooked Power of Summary Statistics in Exploratory Data Analysis: Comparison of Pattern Recognition Entropy (PRE) to Other Summary Statistics and Introduction of Divided Spectrum-PRE (DS-PRE)

inferred← citeshttps://doi.org/10.1021/ci2003472openalex-snapshot

Introduction of the Conditional Correlated Bernoulli Model of Similarity Value Distributions and its Application to the Prospective Prediction of Fingerprint Search Performance

inferred← citeshttps://doi.org/10.1021/ci700099uopenalex-snapshot

Impact of Benchmark Data Set Topology on the Validation of Virtual Screening Methods: Exploration and Quantification by Spatial Statistics

inferred← citeshttps://doi.org/10.1021/ci8002649openalex-snapshot

Maximum Unbiased Validation (MUV) Data Sets for Virtual Screening Based on PubChem Bioactivity Data

inferred← citeshttps://doi.org/10.1021/ci900087yopenalex-snapshot

Development of a Fingerprint Reduction Approach for Bayesian Similarity Searching Based on Kullback−Leibler Divergence Analysis

inferred← citeshttps://doi.org/10.1021/ci900419kopenalex-snapshot

Current Trends in Ligand-Based Virtual Screening: Molecular Representations, Data Mining Methods, New Application Areas, and Performance Evaluation

inferred← citeshttps://doi.org/10.1039/9781847558879-00182openalex-snapshot

Probabilistic Approaches in Activity Prediction

inferred← citeshttps://doi.org/10.1111/j.1747-0285.2007.00602.xopenalex-snapshot

Bayesian Screening for Active Compounds in High‐dimensional Chemical Spaces Combining Property Descriptors and Molecular Fingerprints

inferred← citeshttps://doi.org/10.1186/s13065-015-0109-0openalex-snapshot

Diverse models for anti-HIV activity of purine nucleoside analogs

inferred← citeshttps://doi.org/10.1186/s13321-020-00439-2openalex-snapshot

SYBA: Bayesian estimation of synthetic accessibility of organic compounds

inferred← citeshttps://doi.org/10.1371/journal.pone.0119146openalex-snapshot

Research on Single Nucleotide Polymorphisms Interaction Detection from Network Perspective

inferred← citeshttps://doi.org/10.21203/rs.2.23985/v1openalex-snapshot

A quantified discrimination of a query compound between target classes under 3D-similarity metric

inferred← citeshttps://doi.org/10.2174/156802608786786589openalex-snapshot

Weka Machine Learning for Predicting the Phospholipidosis Inducing Potential

inferred← citeshttps://doi.org/10.3390/ijms21124208openalex-snapshot

Comparing a Query Compound with Drug Target Classes Using 3D-Chemical Similarity

inferred← citeshttps://doi.org/10.3390/info1020060openalex-snapshot

Application of Information—Theoretic Concepts in Chemoinformatics

inferred← citeshttps://doi.org/10.4018/978-1-61520-911-8.ch010openalex-snapshot

Virtual Screening Methods Based on Bayesian Statistics

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