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Hit Expansion Approaches Using Multiple Similarity Methods and Virtualized Query Structures
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Scaffold Diversity Analysis of Compound Data Sets Using an Entropy‐Based Measure
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ParaFrag—an approach for surface-based similarity comparison of molecular fragments
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Analysis and use of fragment-occurrence data in similarity-based virtual screening
inferredcites →https://doi.org/10.1007/s11030-006-9041-5openalex-snapshot
Cheminformatics analysis and learning in a data pipelining environment
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MOLECULAR VARIATIONS BASED ON ISOSTERIC REPLACEMENTS
inferredcites →https://doi.org/10.1016/j.bmcl.2010.03.030openalex-snapshot
B-Raf kinase inhibitors: Hit enrichment through scaffold hopping
inferredcites →https://doi.org/10.1016/j.cbpa.2006.06.022openalex-snapshot
Streamlining lead discovery by aligning in silico and high-throughput screening
inferredcites →https://doi.org/10.1016/j.cbpa.2007.08.033openalex-snapshot
Virtual screening strategies in drug discovery
inferredcites →https://doi.org/10.1016/j.cbpa.2011.02.021openalex-snapshot
The role of computational methods in the identification of bioactive compounds
inferredcites →https://doi.org/10.1016/j.coph.2009.06.001openalex-snapshot
Hit finding: towards ‘smarter’ approaches
inferredcites →https://doi.org/10.1016/j.coph.2009.08.004openalex-snapshot
Novel trends in high-throughput screening
inferredcites →https://doi.org/10.1016/j.ddtec.2004.11.001openalex-snapshot
Fast similarity searching and screening hit analysis
inferredcites →https://doi.org/10.1016/j.ddtec.2006.12.002openalex-snapshot
Advances in virtual screening
inferredcites →https://doi.org/10.1016/j.drudis.2006.05.012openalex-snapshot
Virtual ligand screening: strategies, perspectives and limitations
inferredcites →https://doi.org/10.1016/j.drudis.2006.05.014openalex-snapshot
Screening in a spirit haunted world
inferredcites →https://doi.org/10.1016/j.drudis.2006.06.006openalex-snapshot
Methods for mining HTS data
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/10.1016/j.drudis.2007.12.002openalex-snapshot
Towards improving compound selection in structure-based virtual screening
inferredcites →https://doi.org/10.1016/j.drudis.2011.02.011openalex-snapshot
State-of-the-art in ligand-based virtual screening
inferredcites →https://doi.org/10.1016/s1359-6446(01)01807-4openalex-snapshot
Miniaturized HTS technologies – uHTS
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/10.1016/s1359-6446(04)03275-1openalex-snapshot
High-throughput drug discovery: What can we expect from HTS?
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Computational chemistry-driven decision making in lead generation
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The Most Common Chemical Replacements in Drug-Like Compounds
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Reoptimization of MDL Keys for Use in Drug Discovery
inferredcites →https://doi.org/10.1021/ci030025sopenalex-snapshot
Data Shaving: A Focused Screening Approach
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/ci0496144openalex-snapshot
Analysis of Data Fusion Methods in Virtual Screening: Similarity and Group Fusion
inferredcites →https://doi.org/10.1021/ci049615wopenalex-snapshot
Analysis of Data Fusion Methods in Virtual Screening: Theoretical Model
inferredcites →https://doi.org/10.1021/ci0503964openalex-snapshot
The Quest for Bioisosteric Replacements
inferredcites →https://doi.org/10.1021/ci100203eopenalex-snapshot
Compound Set Enrichment: A Novel Approach to Analysis of Primary HTS Data
inferredcites →https://doi.org/10.1021/ci2004835openalex-snapshot
Virtual Screening Data Fusion Using Both Structure- and Ligand-Based Methods
inferredcites →https://doi.org/10.1021/ci200528dopenalex-snapshot
Recognizing Pitfalls in Virtual Screening: A Critical Review
inferredcites →https://doi.org/10.1021/ci300362xopenalex-snapshot
Scanning Structure–Activity Relationships with Structure–Activity Similarity and Related Maps: From Consensus Activity Cliffs to Selectivity Switches
inferredcites →https://doi.org/10.1021/ci300547gopenalex-snapshot
Combination of Similarity Rankings Using Data Fusion
inferredcites →https://doi.org/10.1021/ci7004498openalex-snapshot
Application of Belief Theory to Similarity Data Fusion for Use in Analog Searching and Lead Hopping
inferredcites →https://doi.org/10.1021/ci800249sopenalex-snapshot
How Similar Are Similarity Searching Methods? A Principal Component Analysis of Molecular Descriptor Space
inferredcites →https://doi.org/10.1021/ci800315dopenalex-snapshot
ShaEP: Molecular Overlay Based on Shape and Electrostatic Potential
inferredcites →https://doi.org/10.1021/ci900078hopenalex-snapshot
Use of Reduced Graphs To Encode Bioisosterism for Similarity-Based Virtual Screening
inferredcites →https://doi.org/10.1021/ci900113dopenalex-snapshot
Enhanced HTS Hit Selection via a Local Hit Rate Analysis
inferredcites →https://doi.org/10.1021/jm0493515openalex-snapshot
Hit-Directed Nearest-Neighbor Searching
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/jm060511hopenalex-snapshot
Fragment-Based Drug Design: How Big Is Too Big?
inferredcites →https://doi.org/10.1021/jm101020zopenalex-snapshot
Quo Vadis, Virtual Screening? A Comprehensive Survey of Prospective Applications
inferredcites →https://doi.org/10.1021/jm201328eopenalex-snapshot
Latent Hit Series Hidden in High-Throughput Screening Data
inferredcites →https://doi.org/10.1021/jm8000373openalex-snapshot
Recent Developments in Fragment-Based Drug Discovery
inferredcites →https://doi.org/10.1021/jm900817uopenalex-snapshot
Three-Dimensional Pharmacophore Methods in Drug Discovery
inferredcites →https://doi.org/10.1021/jm900818sopenalex-snapshot
Molecular Shape and Medicinal Chemistry: A Perspective
inferredcites →https://doi.org/10.1021/jm960290nopenalex-snapshot
Neighborhood Behavior: A Useful Concept for Validation of “Molecular Diversity” Descriptors
inferredcites →https://doi.org/10.1021/jm9602928openalex-snapshot
The Properties of Known Drugs. 1. Molecular Frameworks
inferredcites →https://doi.org/10.1023/a:1008068904628openalex-snapshot
Feature trees: A new molecular similarity measure based on tree matching
inferredcites →https://doi.org/10.1038/nrd2445openalex-snapshot
The influence of drug-like concepts on decision-making in medicinal chemistry
inferredcites →https://doi.org/10.1038/nrd3139openalex-snapshot
Virtual screening: an endless staircase?
inferredcites →https://doi.org/10.1038/nrd3368openalex-snapshot
Impact of high-throughput screening in biomedical research
inferredcites →https://doi.org/10.1093/nar/gkr777openalex-snapshot
ChEMBL: a large-scale bioactivity database for drug discovery
inferredcites →https://doi.org/10.1093/nar/gks1059openalex-snapshot
SwissBioisostere: a database of molecular replacements for ligand design
inferredcites →https://doi.org/10.1177/1087057104272660openalex-snapshot
Post-High-Throughput Screening Analysis: An Empirical Compound Prioritization Scheme
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/10.1177/1087057111422823openalex-snapshot
Efficient Hit-Finding Approaches for Histone Methyltransferases: The Key Parameters
inferredcites →https://doi.org/10.1186/1758-2946-3-29openalex-snapshot
Multiple search methods for similarity-based virtual screening: analysis of search overlap and precision
inferredcites →https://doi.org/10.1517/17460441.3.8.841openalex-snapshot
What has virtual screening ever done for drug discovery?
inferredcites →https://doi.org/10.2174/138620708784911492openalex-snapshot
How Large Does a Compound Screening Collection Need To Be?
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Assay Development and High‐Throughput Screening
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New Trends in Drug Discovery
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Getting a Grip on the Undrugged: Targeting β‐Catenin with Fragment‐Based Methods
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inferred← citeshttps://doi.org/10.1007/s10822-016-9975-3openalex-snapshot
Computer-aided drug design at Boehringer Ingelheim
inferred← citeshttps://doi.org/10.1007/s11030-026-11620-4openalex-snapshot
Towards selecting the virtual series of molecules using the central fragment via R-FBDD at the early stages of drug discovery
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12313-3openalex-snapshot
Hit and Lead Generation Strategies
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c00175openalex-snapshot
Evaluating Molecular Similarity Measures: Do Similarity Measures Reflect Electronic Structure Properties?
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Accelerated Hit Identification and Optimization of a Novel Class of Cellularly Active QPCT/L Inhibitors
inferred← citeshttps://doi.org/10.1021/ci400382ropenalex-snapshot
Development and Evaluation of an Integrated Virtual Screening Strategy by Combining Molecular Docking and Pharmacophore Searching Based on Multiple Protein Structures
inferred← citeshttps://doi.org/10.1038/s41589-019-0310-xopenalex-snapshot
Fragment-based discovery of a chemical probe for the PWWP1 domain of NSD3
inferred← citeshttps://doi.org/10.1038/srep22451openalex-snapshot
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inferred← citeshttps://doi.org/10.1042/bst20150184openalex-snapshot
Towards pharmacological intervention in inositol pyrophosphate signalling
inferred← citeshttps://doi.org/10.1089/adt.2014.625openalex-snapshot
Integrated In Vitro – In Silico Screening Strategy for the Discovery of Antibacterial Compounds
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Trends of Artificial Intelligence (AI) Use in Drug Targets, Discovery and Development: Current Status and Future Perspectives
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Machine-Learning-Enabled Virtual Screening for Inhibitors of Lysine-Specific Histone Demethylase 1
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