On the public citation graph

Large-Scale Learning of Structure−Activity Relationships Using a Linear Support Vector Machine and Problem-Specific Metrics

0 signed · 73 inferred · view as graph

Inferred edges come from two machine sources: sweeps of open repository metadata (mostly SSRN and Zenodo), and a bulk OpenAlex citation snapshot. Every row below is labelled with the one it came from. Neither is a complete citation index — absence here is not evidence of absence.

Is this your work? Sign in with ORCID and put your name on the claims that are yours.

Claim with ORCID

Reference health. See whether every reference in this work resolves to a known work and none has been retracted — and get a dated CiteStamped badge you can embed.

See reference health

What this work says

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

inferredcites →https://doi.org/10.1002/qsar.200510135openalex-snapshot

Kernel Functions for Attributed Molecular Graphs – A New Similarity‐Based Approach to ADME Prediction in Classification and Regression

inferredcites →https://doi.org/10.1007/s10822-007-9163-6openalex-snapshot

Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection—What can we learn from earlier mistakes?

inferredcites →https://doi.org/10.1007/s10822-007-9167-2openalex-snapshot

Optimization of CAMD techniques 3. Virtual screening enrichment studies: a help or hindrance in tool selection?

inferredcites →https://doi.org/10.1007/s10822-008-9170-2openalex-snapshot

What do we know and when do we know it?

inferredcites →https://doi.org/10.1007/s10822-008-9181-zopenalex-snapshot

Managing bias in ROC curves

inferredcites →https://doi.org/10.1007/s10822-008-9196-5openalex-snapshot

Recommendations for evaluation of computational methods

inferredcites →https://doi.org/10.1007/s10822-008-9199-2openalex-snapshot

Differentiation of AmpC beta-lactamase binders vs. decoys using classification kNN QSAR modeling and application of the QSAR classifier to virtual screening

inferredcites →https://doi.org/10.1016/0898-5529(90)90156-3openalex-snapshot

Automatic generation of 3D-atomic coordinates for organic molecules

inferredcites →https://doi.org/10.1016/j.jmgm.2009.10.001openalex-snapshot

PubChem BioAssays as a data source for predictive models

inferredcites →https://doi.org/10.1016/j.neunet.2005.07.009openalex-snapshot

Graph kernels for chemical informatics

inferredcites →https://doi.org/10.1021/ci010132ropenalex-snapshot

Reoptimization of MDL Keys for Use in Drug Discovery

inferredcites →https://doi.org/10.1021/ci010366aopenalex-snapshot

Is There a Difference between Leads and Drugs? A Historical Perspective

inferredcites →https://doi.org/10.1021/ci025584yopenalex-snapshot

The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo- and Bioinformatics

inferredcites →https://doi.org/10.1021/ci034143ropenalex-snapshot

Spline-Fitting with a Genetic Algorithm: A Method for Developing Classification Structure−Activity Relationships

inferredcites →https://doi.org/10.1021/ci034160gopenalex-snapshot

Random Forest: A Classification and Regression Tool for Compound Classification and QSAR Modeling

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/ci049714+openalex-snapshot

ZINC − A Free Database of Commercially Available Compounds for Virtual Screening

inferredcites →https://doi.org/10.1021/ci0498719openalex-snapshot

Similarity Searching of Chemical Databases Using Atom Environment Descriptors (MOLPRINT 2D): Evaluation of Performance

inferredcites →https://doi.org/10.1021/ci060138mopenalex-snapshot

The Pharmacophore Kernel for Virtual Screening with Support Vector Machines

inferredcites →https://doi.org/10.1021/ci600358fopenalex-snapshot

Bounds and Algorithms for Fast Exact Searches of Chemical Fingerprints in Linear and Sublinear Time

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/ci8002649openalex-snapshot

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

inferredcites →https://doi.org/10.1021/ci8003978openalex-snapshot

Better than Random? The Chemotype Enrichment Problem

inferredcites →https://doi.org/10.1021/ci8004379openalex-snapshot

Influence Relevance Voting: An Accurate And Interpretable Virtual High Throughput Screening Method

inferredcites →https://doi.org/10.1021/ci900161gopenalex-snapshot

Benchmark Data Set for in Silico Prediction of Ames Mutagenicity

inferredcites →https://doi.org/10.1021/jm0003992openalex-snapshot

Detailed Analysis of Scoring Functions for Virtual Screening

inferredcites →https://doi.org/10.1021/jm049611iopenalex-snapshot

Molecular Surface Point Environments for Virtual Screening and the Elucidation of Binding Patterns (MOLPRINT 3D)

inferredcites →https://doi.org/10.1023/a:1008068904628openalex-snapshot

Feature trees: A new molecular similarity measure based on tree matching

inferredcites →https://doi.org/10.1039/b409865jopenalex-snapshot

Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures

inferredcites →https://doi.org/10.1093/bioinformatics/bti683openalex-snapshot

ChemDB: a public database of small molecules and related chemoinformatics resources

inferredcites →https://doi.org/10.1093/bioinformatics/btm341openalex-snapshot

ChemDB update—full-text search and virtual chemical space

inferredcites →https://doi.org/10.1093/bioinformatics/btq140openalex-snapshot

A CROC stronger than ROC: measuring, visualizing and optimizing early retrieval

inferredcites →https://doi.org/10.1093/nar/gkn923openalex-snapshot

Bioinformatics enrichment tools: paths toward the comprehensive functional analysis of large gene lists

inferredcites →https://doi.org/10.1145/1390156.1390208openalex-snapshot

A dual coordinate descent method for large-scale linear SVM

inferredcites →https://doi.org/10.1145/1656274.1656278openalex-snapshot

The WEKA data mining software

inferredcites →https://doi.org/10.1186/1471-2105-9-401openalex-snapshot

Developing and validating predictive decision tree models from mining chemical structural fingerprints and high–throughput screening data in PubChem

inferredcites →https://doi.org/10.1186/1752-153x-2-11openalex-snapshot

PubChemSR: A search and retrieval tool for PubChem

inferredcites →https://doi.org/10.1186/1758-2946-1-7openalex-snapshot

Large scale study of multiple-molecule queries

inferredcites →https://doi.org/10.2174/138161206777585274openalex-snapshot

Recent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and Bioinformatics

inferredcites →https://doi.org/10.2174/138620709788167980openalex-snapshot

Machine Learning in Virtual Screening

inferredcites →https://doi.org/10.2307/2528823openalex-snapshot

A General Coefficient of Similarity and Some of Its Properties

What points at this work

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

inferred← citeshttps://doi.org/10.1002/9781119711278.ch2openalex-snapshot

Artificial Intelligence in Bioinformatics

inferred← citeshttps://doi.org/10.1002/cjoc.201300390openalex-snapshot

Molecular Similarity: Methods and Performance

inferred← citeshttps://doi.org/10.1007/978-3-030-06170-8_7openalex-snapshot

Artificial Intelligence and Bioinformatics

inferred← citeshttps://doi.org/10.1007/s10910-018-0855-zopenalex-snapshot

An ensemble approach for in silico prediction of Ames mutagenicity

inferred← citeshttps://doi.org/10.1007/s11063-022-10879-6openalex-snapshot

Deep Learning Based-Virtual Screening Using 2D Pharmacophore Fingerprint in Drug Discovery

inferred← citeshttps://doi.org/10.1016/b978-0-443-33024-7.00007-2openalex-snapshot

Applications of machine learning for advanced drug discovery and design

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.brainres.2023.148469openalex-snapshot

Increased functional connectivity coupling with supplementary motor area in blepharospasm at rest

inferred← citeshttps://doi.org/10.1016/j.drudis.2014.10.012openalex-snapshot

Machine-learning approaches in drug discovery: methods and applications

inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00753openalex-snapshot

Comparison of the Predictive Performance and Interpretability of Random Forest and Linear Models on Benchmark Data Sets

inferred← citeshttps://doi.org/10.1021/acschemneuro.8b00381openalex-snapshot

Discovering Proangiogenic Drugs in Ischemic Stroke Based on the Relationship between Protein Domain and Drug Substructure

inferred← citeshttps://doi.org/10.1093/bib/bbaa348openalex-snapshot

Computational drug repositioning based on the relationships between substructure–indication

inferred← citeshttps://doi.org/10.1109/tcbb.2015.2424435openalex-snapshot

Relational Agreement Measures for Similarity Searching of Cheminformatic Data Sets

inferred← citeshttps://doi.org/10.1142/s0219720024500033openalex-snapshot

Integrating pharmacophore model and deep learning for activity prediction of molecules with BRCA1 gene

inferred← citeshttps://doi.org/10.1142/s1469026822500195openalex-snapshot

FNN Based-Virtual Screening Using 2D Pharmacophore Fingerprint for Activity Prediction in Drug Discovery

inferred← citeshttps://doi.org/10.1155/2016/8309253openalex-snapshot

Prediction of G Protein-Coupled Receptors with SVM-Prot Features and Random Forest

inferred← citeshttps://doi.org/10.1186/1758-2946-3-11openalex-snapshot

Interpreting linear support vector machine models with heat map molecule coloring

inferred← citeshttps://doi.org/10.1186/s13321-015-0070-xopenalex-snapshot

PubChem structure–activity relationship (SAR) clusters

inferred← citeshttps://doi.org/10.1186/s13321-015-0110-6openalex-snapshot

Accurate and efficient target prediction using a potency-sensitive influence-relevance voter

inferred← citeshttps://doi.org/10.1517/17460441.2014.866943openalex-snapshot

Support vector machines for drug discovery

inferred← citeshttps://doi.org/10.2174/1570163817666200806165934openalex-snapshot

Insights into Machine Learning-based Approaches for Virtual Screening in Drug Discovery: Existing Strategies and Streamlining Through FP-CADD

inferred← citeshttps://doi.org/10.3389/fnbeh.2023.1148172openalex-snapshot

Longitudinal home-cage automated assessment of climbing behavior shows sexual dimorphism and aging-related decrease in C57BL/6J healthy mice and allows early detection of motor impairment in the N171-82Q mouse model of Huntington’s disease

inferred← citeshttps://doi.org/10.3389/fnins.2019.00494openalex-snapshot

Automated, Efficient, and Accelerated Knowledge Modeling of the Cognitive Neuroimaging Literature Using the ATHENA Toolkit

inferred← citeshttps://doi.org/10.3389/fnins.2019.01250openalex-snapshot

sEMG-Based Trunk Compensation Detection in Rehabilitation Training

inferred← citeshttps://doi.org/10.3389/fnins.2020.00027openalex-snapshot

Segmentation and Classification in Digital Pathology for Glioma Research: Challenges and Deep Learning Approaches

inferred← citeshttps://doi.org/10.3389/fnins.2022.891247openalex-snapshot

Representation of Cone-Opponent Color Space in Macaque Early Visual Cortices

inferred← citeshttps://doi.org/10.3389/fnins.2022.989589openalex-snapshot

Decoding continuous variables from event-related potential (ERP) data with linear support vector regression using the Decision Decoding Toolbox (DDTBOX)

inferred← citeshttps://doi.org/10.3390/diagnostics11091614openalex-snapshot

Using Machine Learning Algorithms to Predict Hospital Acquired Thrombocytopenia after Operation in the Intensive Care Unit: A Retrospective Cohort Study

inferred← citeshttps://doi.org/10.3390/molecules21111554openalex-snapshot

Three-Dimensional Biologically Relevant Spectrum (BRS-3D): Shape Similarity Profile Based on PDB Ligands as Molecular Descriptors

inferred← citeshttps://doi.org/10.3390/molecules25225277openalex-snapshot

Machine Learning Methods in Drug Discovery

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

Editorial review for independent work. ICSAC — the Institute for Complexity Science and Advanced Computing — runs a structured editorial panel for researchers publishing outside journals, and publishes on CiteStamp rails. Submission is free and goes through ORCID: icsacinstitute.org/submit.