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Analysis of Neighborhood Behavior in Lead Optimization and Array Design
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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)1521-3773(19991004)38:19<2894::aid-anie2894>3.0.co;2-fopenalex-snapshot
“Scaffold-Hopping” by Topological Pharmacophore Search: A Contribution to Virtual Screening
inferredcites →https://doi.org/10.1002/aris.2009.1440430108openalex-snapshot
Similarity methods in chemoinformatics
inferredcites →https://doi.org/10.1002/qsar.200310002openalex-snapshot
Neighborhood Behavior. Fuzzy Molecular Descriptors and their Influence on the Relationship between Structural Similarity and Property Similarity
inferredcites →https://doi.org/10.1002/qsar.200330831openalex-snapshot
Approaches to Measure Chemical Similarity – a Review
inferredcites →https://doi.org/10.1002/qsar.200610052openalex-snapshot
Neighborhood Behavior: Validation of Two‐Dimensional Molecular Similarity as a Predictor of Similar Biological Activities and Docking Scores
inferredcites →https://doi.org/10.1007/978-1-4020-6291-9openalex-snapshot
An Introduction To Chemoinformatics
inferredcites →https://doi.org/10.1007/978-1-4615-4141-7_10openalex-snapshot
Validating Novel QSAR Descriptors for Use in Diversity Analysis
inferredcites →https://doi.org/10.1016/j.ddtec.2006.12.003openalex-snapshot
Target, chemical and bioactivity databases – integration is key
inferredcites →https://doi.org/10.1016/j.ddtec.2006.12.007openalex-snapshot
Chemical diversity and biological activity
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/10.1021/ci025634zopenalex-snapshot
Neighborhood Behavior of in Silico Structural Spaces with Respect to in Vitro Activity Spaces−A Novel Understanding of the Molecular Similarity Principle in the Context of Multiple Receptor Binding Profiles
inferredcites →https://doi.org/10.1021/ci025635ropenalex-snapshot
Neighborhood Behavior of in Silico Structural Spaces with Respect to In Vitro Activity Spaces−A Benchmark for Neighborhood Behavior Assessment of Different in Silico Similarity Metrics
inferredcites →https://doi.org/10.1021/ci034207yopenalex-snapshot
Molecular Similarity Searching Using Atom Environments, Information-Based Feature Selection, and a Naïve Bayesian Classifier
inferredcites →https://doi.org/10.1021/ci049782wopenalex-snapshot
Similarity to Molecules in the Training Set Is a Good Discriminator for Prediction Accuracy in QSAR
inferredcites →https://doi.org/10.1021/ci060117sopenalex-snapshot
On Outliers and Activity CliffsWhy QSAR Often Disappoints
inferredcites →https://doi.org/10.1021/ci6004004openalex-snapshot
Clustering and Rule-Based Classifications of Chemical Structures Evaluated in the Biological Activity Space
inferredcites →https://doi.org/10.1021/ci7004093openalex-snapshot
Structure−Activity Landscape Index: Identifying and Quantifying Activity Cliffs
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/jm010137fopenalex-snapshot
One-Dimensional Molecular Representations and Similarity Calculations: Methodology and Validation
inferredcites →https://doi.org/10.1021/jm020155copenalex-snapshot
Do Structurally Similar Molecules Have Similar Biological Activity?
inferredcites →https://doi.org/10.1021/jm060167oopenalex-snapshot
Do Structurally Similar Ligands Bind in a Similar Fashion?
inferredcites →https://doi.org/10.1021/jm0705713openalex-snapshot
SAR Index: Quantifying the Nature of Structure−Activity Relationships
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/jm960352+openalex-snapshot
Selecting Optimally Diverse Compounds from Structure Databases: A Validation Study of Two-Dimensional and Three-Dimensional Molecular Descriptors
inferredcites →https://doi.org/10.1023/a:1027221424359openalex-snapshot
Similarity and Dissimilarity: A Medicinal Chemist's View
inferredcites →https://doi.org/10.1038/nrd941openalex-snapshot
Integration of virtual and high-throughput screening
inferredcites →https://doi.org/10.1039/b409865jopenalex-snapshot
Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures
inferredcites →https://doi.org/10.1046/j.1365-2664.2001.00647.xopenalex-snapshot
Evaluating presence–absence models in ecology: the need to account for prevalence
inferredcites →https://doi.org/10.1073/pnas.0407790101openalex-snapshot
Biological spectra analysis: Linking biological activity profiles to molecular structure
inferredcites →https://doi.org/10.1080/01621459.1971.10482356openalex-snapshot
Objective Criteria for the Evaluation of Clustering Methods
inferredcites →https://doi.org/10.1142/9781860948114_0006openalex-snapshot
New Methods for Similarity-based Virtual Screening
inferredcites →https://doi.org/10.1177/001316446002000104openalex-snapshot
A Coefficient of Agreement for Nominal Scales
inferredcites →https://doi.org/10.2174/138620704772884832openalex-snapshot
(Research Papers) Design of a Compound Screening Collection for use in High Throughput Screening
inferredcites →https://doi.org/10.2174/1568026043451186openalex-snapshot
Molecular Similarity and Property Similarity
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9783527633326.ch3openalex-snapshot
Ligand‐Based Virtual Screening
inferred← citeshttps://doi.org/10.1002/ange.201002238openalex-snapshot
Faktoren für die Auswahl organischer Reaktionen in der medizinischen Chemie und die Anwendung dieser Reaktionen in Arrays (kleinen fokussierten Bibliotheken)
inferred← citeshttps://doi.org/10.1002/anie.201002238openalex-snapshot
Factors Determining the Selection of Organic Reactions by Medicinal Chemists and the Use of These Reactions in Arrays (Small Focused Libraries)
inferred← citeshttps://doi.org/10.1002/biot.201700503openalex-snapshot
Analysing and Navigating Natural Products Space for Generating Small, Diverse, But Representative Chemical Libraries
inferred← citeshttps://doi.org/10.1002/minf.201000099openalex-snapshot
ISIDA Property‐Labelled Fragment Descriptors
inferred← citeshttps://doi.org/10.1007/978-1-60761-839-3_5openalex-snapshot
Similarity Searching Using 2D Structural Fingerprints
inferred← citeshttps://doi.org/10.1007/978-3-319-56850-8_6openalex-snapshot
Generative Topographic Mapping Approach to Chemical Space Analysis
inferred← citeshttps://doi.org/10.1007/s10822-011-9416-2openalex-snapshot
Local neighborhood behavior in a combinatorial library context
inferred← citeshttps://doi.org/10.1007/s10822-019-00188-xopenalex-snapshot
Multi-task generative topographic mapping in virtual screening
inferred← citeshttps://doi.org/10.1016/b0-08-045044-x/00257-1openalex-snapshot
Library Design: Reactant and Product-Based Approaches
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.02568-3openalex-snapshot
Library Design: Reactant and Product-Based Approaches
inferred← citeshttps://doi.org/10.1016/j.ddtec.2020.06.003openalex-snapshot
Generative topographic mapping in drug design
inferred← citeshttps://doi.org/10.1016/s0079-6468(10)49004-9openalex-snapshot
Computational Analysis of Structure–Activity Relationships
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00998openalex-snapshot
Trustworthiness, the Key to Grid-Based Map-Driven Predictive Model Enhancement and Applicability Domain Control
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c00506openalex-snapshot
iCliff Taylor’s Version: Robust and Efficient Activity Cliff Determination
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00626openalex-snapshot
De Novo Molecule Design by Translating from Reduced Graphs to SMILES
inferred← citeshttps://doi.org/10.1021/ci300149nopenalex-snapshot
Mining Chemical Reactions Using Neighborhood Behavior and Condensed Graphs of Reactions Approaches
inferred← citeshttps://doi.org/10.1021/ci400106gopenalex-snapshot
Do Not Hesitate to Use Tversky—and Other Hints for Successful Active Analogue Searches with Feature Count Descriptors
inferred← citeshttps://doi.org/10.1021/ci9000579openalex-snapshot
Predicting the Predictability: A Unified Approach to the Applicability Domain Problem of QSAR Models
inferred← citeshttps://doi.org/10.1186/s13321-016-0148-0openalex-snapshot
Comparing structural fingerprints using a literature-based similarity benchmark
inferred← citeshttps://doi.org/10.1186/s13321-020-00443-6openalex-snapshot
QSAR-derived affinity fingerprints (part 1): fingerprint construction and modeling performance for similarity searching, bioactivity classification and scaffold hopping
inferred← citeshttps://doi.org/10.1517/17460441.2016.1117070openalex-snapshot
An overview of molecular fingerprint similarity search in virtual screening
inferred← citeshttps://doi.org/10.21203/rs.3.rs-2213551/v1openalex-snapshot
Chemical Annotation Score – A novel distance metric with application in de novo design
inferred← citeshttps://doi.org/10.4155/fmc.09.41openalex-snapshot
Systematic Computational Analysis of Structure–Activity Relationships: Concepts, Challenges and Recent Advances
inferred← citeshttps://doi.org/10.70675/50158fa9z2b5fz48cfzb16cz4f95b63cb87fopenalex-snapshot
Property-enriched fragment descriptors for adaptive QSAR
inferred← citeshttps://doi.org/10.70675/6da007edz02eaz4e97z8d1bzd4ff2baa1336openalex-snapshot
Espaces chimiques optimaux pour la recherche par similarité, la classification et la modélisation de réactions chimiques représentées par des graphes condensés de réactions
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