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How Do 2D Fingerprints Detect Structurally Diverse Active Compounds? Revealing Compound Subset-Specific Fingerprint Features through Systematic Selection
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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/cmdc.200900243openalex-snapshot
Molecular Fingerprint Recombination: Generating Hybrid Fingerprints for Similarity Searching from Different Fingerprint Types
inferredcites →https://doi.org/10.1002/qsar.200610091openalex-snapshot
Scaffold‐Hopping: How Far Can You Jump?
inferredcites →https://doi.org/10.1016/j.drudis.2006.10.005openalex-snapshot
Similarity-based virtual screening using 2D fingerprints
inferredcites →https://doi.org/10.1016/j.drudis.2007.01.011openalex-snapshot
Molecular similarity analysis in virtual screening: foundations, limitations and novel approaches
inferredcites →https://doi.org/10.1021/cb100171copenalex-snapshot
Targeting Multifunctional Proteins by Virtual Screening: Structurally Diverse Cytohesin Inhibitors with Differentiated Biological Functions
inferredcites →https://doi.org/10.1021/ci034231bopenalex-snapshot
Comparison of Fingerprint-Based Methods for Virtual Screening Using Multiple Bioactive Reference Structures
inferredcites →https://doi.org/10.1021/ci049714+openalex-snapshot
ZINC − A Free Database of Commercially Available Compounds for Virtual Screening
inferredcites →https://doi.org/10.1021/ci900087yopenalex-snapshot
Development of a Fingerprint Reduction Approach for Bayesian Similarity Searching Based on Kullback−Leibler Divergence Analysis
inferredcites →https://doi.org/10.1021/ci900419kopenalex-snapshot
Current Trends in Ligand-Based Virtual Screening: Molecular Representations, Data Mining Methods, New Application Areas, and Performance Evaluation
inferredcites →https://doi.org/10.1021/jm050316nopenalex-snapshot
Enhancing the Effectiveness of Similarity-Based Virtual Screening Using Nearest-Neighbor Information
inferredcites →https://doi.org/10.1021/jm0582165openalex-snapshot
Searching Techniques for Databases of Two- and Three-Dimensional Chemical Structures
inferredcites →https://doi.org/10.1021/jm100492zopenalex-snapshot
Scaffold Hopping Using Two-Dimensional Fingerprints: True Potential, Black Magic, or a Hopeless Endeavor? Guidelines for Virtual Screening
inferredcites →https://doi.org/10.1021/jm9602928openalex-snapshot
The Properties of Known Drugs. 1. Molecular Frameworks
inferredcites →https://doi.org/10.1093/nar/gkl999openalex-snapshot
BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities
inferredcites →https://doi.org/10.2174/138955706778742768openalex-snapshot
On Scaffolds and Hopping in Medicinal Chemistry
inferredcites →https://doi.org/10.4155/fmc.11.4openalex-snapshot
Effectiveness of 2D Fingerprints for Scaffold Hopping
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9780470921920.edm139openalex-snapshot
QSAR and Molecular Modeling Approaches for Prediction of Drug Metabolism
inferred← citeshttps://doi.org/10.1007/s10822-015-9832-9openalex-snapshot
Introducing the ‘active search’ method for iterative virtual screening
inferred← citeshttps://doi.org/10.1007/s10822-019-00273-1openalex-snapshot
Influence of feature rankers in the construction of molecular activity prediction models
inferred← citeshttps://doi.org/10.1007/s11030-018-9894-4openalex-snapshot
Three-dimensional descriptors for aminergic GPCRs: dependence on docking conformation and crystal structure
inferred← citeshttps://doi.org/10.1016/b978-0-443-18611-0.00008-5openalex-snapshot
Computational methods for scaffold hopping
inferred← citeshttps://doi.org/10.1016/j.bmc.2012.03.030openalex-snapshot
Chemoinformatics: A view of the field and current trends in method development
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2020.107367openalex-snapshot
Similar, or dissimilar, that is the question. How different are methods for comparison of compounds similarity?
inferred← citeshttps://doi.org/10.1016/j.ddtec.2012.06.003openalex-snapshot
Molecular crime scene investigation – dusting for fingerprints
inferred← citeshttps://doi.org/10.1016/j.drudis.2016.06.013openalex-snapshot
Descriptors and their selection methods in QSAR analysis: paradigm for drug design
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c01578openalex-snapshot
Graph-Based Feature Selection Approach for Molecular Activity Prediction
inferred← citeshttps://doi.org/10.1021/acsomega.9b02470openalex-snapshot
Large-Scale Comparison of Alternative Similarity Search Strategies with Varying Chemical Information Contents
inferred← citeshttps://doi.org/10.1021/ci200627vopenalex-snapshot
Using Novel Descriptor Accounting for Ligand–Receptor Interactions To Define and Visually Explore Biologically Relevant Chemical Space
inferred← citeshttps://doi.org/10.1021/ci300336vopenalex-snapshot
QSAR Classification Model for Antibacterial Compounds and Its Use in Virtual Screening
inferred← citeshttps://doi.org/10.1021/ci3005868openalex-snapshot
Using Molecular Features of Xenobiotics to Predict Hepatic Gene Expression Response
inferred← citeshttps://doi.org/10.1039/d5dd00431dopenalex-snapshot
Redox potential prediction of Fe( ii )/Fe( iii ) complexes: a density functional theory and graph neural network approach
inferred← citeshttps://doi.org/10.1142/s273741652450039xopenalex-snapshot
Repurposing FDA-Approved Drugs as Potential Inhibitors of SARS-CoV-2 PLpro: A Comprehensive Computational Study
inferred← citeshttps://doi.org/10.1155/2022/7270094openalex-snapshot
Structure-Based Virtual Screening, Docking, ADMET, Molecular Dynamics, and MM-PBSA Calculations for the Discovery of Potential Natural SARS-CoV-2 Helicase Inhibitors from the Traditional Chinese Medicine
inferred← citeshttps://doi.org/10.1155/2024/5084553openalex-snapshot
Multistaged In Silico Discovery of the Best SARS-CoV-2 Main Protease Inhibitors amongst 3009 Clinical and FDA-Approved Compounds
inferred← citeshttps://doi.org/10.1177/13596535241305536openalex-snapshot
Repurposing FDA-approved drugs for COVID-19: targeting the main protease through multi-phase in silico approach
inferred← citeshttps://doi.org/10.1177/17475198241298547openalex-snapshot
Discovery of potential FDA-approved SARS-CoV-2 Papain-like protease inhibitors: A multi-phase in silico approach
inferred← citeshttps://doi.org/10.1177/1934578x241246738openalex-snapshot
Computer-Assisted Drug Discovery of Potential African Anti-SARS-CoV-2 Natural Products Targeting the Helicase Protein
inferred← citeshttps://doi.org/10.1186/s13321-015-0103-5openalex-snapshot
Target enhanced 2D similarity search by using explicit biological activity annotations and profiles
inferred← citeshttps://doi.org/10.1186/s13321-021-00506-2openalex-snapshot
Analysis of the effects of related fingerprints on molecular similarity using an eigenvalue entropy approach
inferred← citeshttps://doi.org/10.1517/17460441.2016.1117070openalex-snapshot
An overview of molecular fingerprint similarity search in virtual screening
inferred← citeshttps://doi.org/10.2174/1386207311316040002openalex-snapshot
Probing a Chemical Space for Fragmental Topology-Activity Landscapes (FRAGTAL): Application for Diketo Acid and Catechol HIV Integrase Inhibitor Offspring Fragments
inferred← citeshttps://doi.org/10.2174/1568026614666140929120749openalex-snapshot
Virtual Screening Strategies in Medicinal Chemistry: The State of the Art and Current Challenges
inferred← citeshttps://doi.org/10.3390/metabo12111122openalex-snapshot
The Discovery of Potential SARS-CoV-2 Natural Inhibitors among 4924 African Metabolites Targeting the Papain-like Protease: A Multi-Phase In Silico Approach
inferred← citeshttps://doi.org/10.3390/molecules25061452openalex-snapshot
How Sure Can We Be about ML Methods-Based Evaluation of Compound Activity: Incorporation of Information about Prediction Uncertainty Using Deep Learning Techniques
inferred← citeshttps://doi.org/10.3390/pr10030530openalex-snapshot
Multi-Phase In Silico Discovery of Potential SARS-CoV-2 RNA-Dependent RNA Polymerase Inhibitors among 3009 Clinical and FDA-Approved Related Drugs
inferred← citeshttps://doi.org/10.4155/9781909453012openalex-snapshot
In Silico Drug Discovery and Design
inferred← citeshttps://doi.org/10.4155/ebo.12.419openalex-snapshot
Machine learning and similarity-based virtual screening techniques
inferred← citeshttps://doi.org/10.4155/fmc.12.126openalex-snapshot
Fingerprint Design And Engineering Strategies: Rationalizing And Improving Similarity Search Performance
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