On the public citation graph
How Diverse Are Diversity Assessment Methods? A Comparative Analysis and Benchmarking of Molecular Descriptor Space
0 signed · 145 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.
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known work and none has been retracted — and get a dated CiteStamped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.
What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/(sici)1096-987x(19961115)17:14<1653::aid-jcc7>3.0.co;2-kopenalex-snapshot
A fast method of molecular shape comparison: A simple application of a Gaussian description of molecular shape
inferredcites →https://doi.org/10.1002/(sici)1098-1128(199601)16:1<3::aid-med1>3.0.co;2-6openalex-snapshot
The art and practice of structure-based drug design: A molecular modeling perspective
inferredcites →https://doi.org/10.1002/0471466638openalex-snapshot
Reviews in Computational Chemistry
inferredcites →https://doi.org/10.1002/j.1538-7305.1950.tb00463.xopenalex-snapshot
Error Detecting and Error Correcting Codes
inferredcites →https://doi.org/10.1007/bf01718702openalex-snapshot
Optimization and visualization of molecular diversity of combinatorial libraries
inferredcites →https://doi.org/10.1007/s11030-006-9039-zopenalex-snapshot
Reverse fingerprinting, similarity searching by group fusion and fingerprint bit importance
inferredcites →https://doi.org/10.1016/0022-2860(93)80221-gopenalex-snapshot
Computational Chemical Graph Theory
inferredcites →https://doi.org/10.1016/j.cbpa.2005.03.002openalex-snapshot
There is no such thing as ‘diversity’!
inferredcites →https://doi.org/10.1016/j.cbpa.2005.03.004openalex-snapshot
Assessment of structural diversity in combinatorial synthesis
inferredcites →https://doi.org/10.1016/j.cbpa.2010.03.017openalex-snapshot
Cheminformatics approaches to analyze diversity in compound screening libraries
inferredcites →https://doi.org/10.1016/j.chembiol.2012.11.001openalex-snapshot
Grabbing for the Ring: Macrocycles Tweak the Conventions of Drug Making
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.2013.02.005openalex-snapshot
Biodiversity of small molecules – a new perspective in screening set selection
inferredcites →https://doi.org/10.1016/j.jmgm.2010.05.008openalex-snapshot
Analysis and comparison of 2D fingerprints: Insights into database screening performance using eight fingerprint methods
inferredcites →https://doi.org/10.1016/s1093-3263(00)00071-1openalex-snapshot
Novel algorithms for the optimization of molecular diversity of combinatorial libraries
inferredcites →https://doi.org/10.1016/s1093-3263(00)80095-9openalex-snapshot
Novel algorithms for the optimization of molecular diversity of combinatorial libraries
inferredcites →https://doi.org/10.1021/c160017a018openalex-snapshot
The Generation of a Unique Machine Description for Chemical Structures-A Technique Developed at Chemical Abstracts Service.
inferredcites →https://doi.org/10.1021/cb100420ropenalex-snapshot
Rational Methods for the Selection of Diverse Screening Compounds
inferredcites →https://doi.org/10.1021/ci010132ropenalex-snapshot
Reoptimization of MDL Keys for Use in Drug Discovery
inferredcites →https://doi.org/10.1021/ci025599wopenalex-snapshot
Molecular Shape Diversity of Combinatorial Libraries: A Prerequisite for Broad Bioactivity
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/ci300435jopenalex-snapshot
In Silico Target Predictions: Defining a Benchmarking Data Set and Comparison of Performance of the Multiclass Naïve Bayes and Parzen-Rosenblatt Window
inferredcites →https://doi.org/10.1021/ci600197yopenalex-snapshot
“Bayes Affinity Fingerprints” Improve Retrieval Rates in Virtual Screening and Define Orthogonal Bioactivity Space: When Are Multitarget Drugs a Feasible Concept?
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/ci960471yopenalex-snapshot
Similarity Measures for Rational Set Selection and Analysis of Combinatorial Libraries: The Diverse Property-Derived (DPD) Approach
inferredcites →https://doi.org/10.1021/ci980137xopenalex-snapshot
Metric Validation and the Receptor-Relevant Subspace Concept
inferredcites →https://doi.org/10.1021/ci980159jopenalex-snapshot
Pharmacophore Fingerprinting. 1. Application to QSAR and Focused Library Design
inferredcites →https://doi.org/10.1021/jm040163oopenalex-snapshot
A Shape-Based 3-D Scaffold Hopping Method and Its Application to a Bacterial Protein−Protein Interaction
inferredcites →https://doi.org/10.1021/jm049740zopenalex-snapshot
Assessment of the Consistency of Medicinal Chemists in Reviewing Sets of Compounds
inferredcites →https://doi.org/10.1021/jm960290nopenalex-snapshot
Neighborhood Behavior: A Useful Concept for Validation of “Molecular Diversity” Descriptors
inferredcites →https://doi.org/10.1038/nature03193openalex-snapshot
Navigating chemical space for biology and medicine
inferredcites →https://doi.org/10.1038/nchem.1729openalex-snapshot
A strategy for the diversity-oriented synthesis of macrocyclic scaffolds using multidimensional coupling
inferredcites →https://doi.org/10.1038/nchembio.150openalex-snapshot
Identification of a chemical probe for NAADP by virtual screening
inferredcites →https://doi.org/10.1038/ncomms1081openalex-snapshot
Diversity-oriented synthesis as a tool for the discovery of novel biologically active small molecules
inferredcites →https://doi.org/10.1038/nrd3680openalex-snapshot
Protein–protein interaction inhibitors get into the groove
inferredcites →https://doi.org/10.1038/nrd3956openalex-snapshot
European Lead Factory opens for business
inferredcites →https://doi.org/10.1039/b409813gopenalex-snapshot
Molecular similarity: a key technique in molecular informatics
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/10.1039/b607710bopenalex-snapshot
Skeletal diversity construction via a branching synthetic strategy
inferredcites →https://doi.org/10.1039/b719372fopenalex-snapshot
Diversity-oriented synthesis; a spectrum of approaches and results
inferredcites →https://doi.org/10.1039/b812901kopenalex-snapshot
Identification of an anti-MRSA dihydrofolate reductase inhibitor from a diversity-oriented synthesis
inferredcites →https://doi.org/10.1073/pnas.1015024108openalex-snapshot
Quantifying structure and performance diversity for sets of small molecules comprising small-molecule screening collections
inferredcites →https://doi.org/10.1089/106652799318382openalex-snapshot
Dissimilarity-Based Algorithms for Selecting Structurally Diverse Sets of Compounds
inferredcites →https://doi.org/10.1093/nar/gkm958openalex-snapshot
DrugBank: a knowledgebase for drugs, drug actions and drug targets
inferredcites →https://doi.org/10.1093/nar/gkp456openalex-snapshot
PubChem: a public information system for analyzing bioactivities of small molecules
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/gks1065openalex-snapshot
HMDB 3.0—The Human Metabolome Database in 2013
inferredcites →https://doi.org/10.1111/cbdd.12155openalex-snapshot
Diversity Selection of Compounds Based on ‘Protein Affinity Fingerprints’ Improves Sampling of Bioactive Chemical Space
inferredcites →https://doi.org/10.1111/j.1747-0285.2009.00889.xopenalex-snapshot
Atomic Interactions and Profile of Small Molecules Disrupting Protein–Protein Interfaces: the TIMBAL Database
inferredcites →https://doi.org/10.1126/science.1096361openalex-snapshot
The Many Roles of Computation in Drug Discovery
inferredcites →https://doi.org/10.1371/journal.pone.0048476openalex-snapshot
Inside the Mind of a Medicinal Chemist: The Role of Human Bias in Compound Prioritization during Drug Discovery
inferredcites →https://doi.org/10.1517/17460441.2010.517832openalex-snapshot
How similar are those molecules after all? Use two descriptors and you will have three different answers
inferredcites →https://doi.org/10.32614/r.manualsopenalex-snapshot
R: A Language and Environment for Statistical Computing
inferredcites →https://doi.org/10.4324/9780203726631openalex-snapshot
Research Design and Statistical Analysis
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/0471266949.bmc019.pub3openalex-snapshot
Combinatorial Chemistry and Its Associated Technologies
inferred← citeshttps://doi.org/10.1002/9781119099512.ch14openalex-snapshot
Assembly of Fragment Screening Libraries
inferred← citeshttps://doi.org/10.1002/9783527840748.ch16openalex-snapshot
Visualization, Exploration, and Screening of Chemical Space in Drug Discovery
inferred← citeshttps://doi.org/10.1002/chem.201903232openalex-snapshot
The Symbiotic Relationship Between Drug Discovery and Organic Chemistry
inferred← citeshttps://doi.org/10.1002/cpch.73openalex-snapshot
Elucidating Compound Mechanism of Action and Predicting Cytotoxicity Using Machine Learning Approaches, Taking Prediction Confidence into Account
inferred← citeshttps://doi.org/10.1002/ddr.21218openalex-snapshot
Network Measures for Chemical Library Design
inferred← citeshttps://doi.org/10.1002/ffj.3430openalex-snapshot
Multivariate statistical analysis of a large odorants database aimed at revealing similarities and links between odorants and odors
inferred← citeshttps://doi.org/10.1002/minf.201400024openalex-snapshot
The Calculation of Molecular Structural Similarity: Principles and Practice
inferred← citeshttps://doi.org/10.1002/minf.201400166openalex-snapshot
Cheminformatics Research at the Unilever Centre for Molecular Science Informatics Cambridge
inferred← citeshttps://doi.org/10.1007/978-1-4939-8639-2_2openalex-snapshot
Finding Potential Multitarget Ligands Using PubChem
inferred← citeshttps://doi.org/10.1007/978-3-031-67159-3_10openalex-snapshot
Exploring Data Distributions in Machine Learning Models with SOMs
inferred← citeshttps://doi.org/10.1007/s11306-014-0733-zopenalex-snapshot
A ‘rule of 0.5’ for the metabolite-likeness of approved pharmaceutical drugs
inferred← citeshttps://doi.org/10.1007/s12154-014-0118-9openalex-snapshot
EU-OPENSCREEN—chemical tools for the study of plant biology and resistance mechanisms
inferred← citeshttps://doi.org/10.1016/j.aca.2017.09.041openalex-snapshot
Chemometric-assisted method development in hydrophilic interaction liquid chromatography: A review
inferred← citeshttps://doi.org/10.1016/j.addr.2015.03.014openalex-snapshot
Recent progresses in the exploration of machine learning methods as in-silico ADME prediction tools
inferred← citeshttps://doi.org/10.1016/j.bmc.2019.115192openalex-snapshot
Diversity & tractability revisited in collaborative small molecule phenotypic screening library design
inferred← citeshttps://doi.org/10.1016/j.ces.2025.122048openalex-snapshot
CSstep: Step-by-step exploration of the chemical space of drug molecules via multi-agent and multi-stage reinforcement learning
inferred← citeshttps://doi.org/10.1016/j.drudis.2016.08.009openalex-snapshot
The many roles of molecular complexity in drug discovery
inferred← citeshttps://doi.org/10.1016/j.drudis.2022.103356openalex-snapshot
Concepts and applications of chemical fingerprint for hit and lead screening
inferred← citeshttps://doi.org/10.1016/j.softx.2024.101944openalex-snapshot
Scikit-fingerprints: Easy and efficient computation of molecular fingerprints in Python
inferred← citeshttps://doi.org/10.1021/acs.biochem.8b01090openalex-snapshot
RNA Structural Differentiation: Opportunities with Pattern Recognition
inferred← citeshttps://doi.org/10.1021/acs.est.1c01228openalex-snapshot
SepPCNET: Deeping Learning on a 3D Surface Electrostatic Potential Point Cloud for Enhanced Toxicity Classification and Its Application to Suspected Environmental Estrogens
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c01208openalex-snapshot
Using Domain-Specific Fingerprints Generated Through Neural Networks to Enhance Ligand-Based Virtual Screening
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c01674openalex-snapshot
Exploiting Vector Pattern Diversity of Molecular Scaffolds for Cheminformatics Tasks in Drug Discovery
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c00457openalex-snapshot
QSARtuna: An Automated QSAR Modeling Platform for Molecular Property Prediction in Drug Design
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00101openalex-snapshot
Comparing the Influence of Simulated Experimental Errors on 12 Machine Learning Algorithms in Bioactivity Modeling Using 12 Diverse Data Sets
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00570openalex-snapshot
Improved Chemical Structure–Activity Modeling Through Data Augmentation
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c00175openalex-snapshot
Evaluating Molecular Similarity Measures: Do Similarity Measures Reflect Electronic Structure Properties?
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00136openalex-snapshot
Benchmarking the Predictive Power of Ligand Efficiency Indices in QSAR
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00244openalex-snapshot
Data-Driven Derivation of an “Informer Compound Set” for Improved Selection of Active Compounds in High-Throughput Screening
inferred← citeshttps://doi.org/10.1021/acs.jcim.6c00420openalex-snapshot
Nested TMAPs to Visualize Billions of Molecules
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00376openalex-snapshot
Discovering Highly Potent Molecules from an Initial Set of Inactives Using Iterative Screening
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00537openalex-snapshot
Development and Testing of Druglike Screening Libraries
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.0c01332openalex-snapshot
Evolution of Novartis’ Small Molecule Screening Deck Design
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.4c01884openalex-snapshot
Identification of Novel Human 15-Lipoxygenase-2 (h15-LOX-2) Inhibitors Using a Virtual Screening Approach
inferred← citeshttps://doi.org/10.1021/acs.jpca.3c01430openalex-snapshot
Statistics and Bias-Free Sampling of Reaction Mechanisms from Reaction Network Models
inferred← citeshttps://doi.org/10.1021/acschembio.6b00029openalex-snapshot
Analysis of Iterative Screening with Stepwise Compound Selection Based on Novartis In-house HTS Data
inferred← citeshttps://doi.org/10.1021/acsomega.5c05077openalex-snapshot
Comprehensive Benchmark Study of Diffusion-Based 3D Molecular Generation Models
inferred← citeshttps://doi.org/10.1021/ci500232gopenalex-snapshot
Atom Pair 2D-Fingerprints Perceive 3D-Molecular Shape and Pharmacophores for Very Fast Virtual Screening of ZINC and GDB-17
inferred← citeshttps://doi.org/10.1021/ci500694copenalex-snapshot
Combinatorial Consensus Scoring for Ligand-Based Virtual Fragment Screening: A Comparative Case Study for Serotonin 5-HT3A, Histamine H1, and Histamine H4Receptors
inferred← citeshttps://doi.org/10.1021/jacs.6b11087openalex-snapshot
Small Molecule-Based Pattern Recognition To Classify RNA Structure
inferred← citeshttps://doi.org/10.1039/c8ob01456fopenalex-snapshot
(−)-Cytisine: Access to a stereochemically defined and functionally flexible piperidine scaffold
inferred← citeshttps://doi.org/10.1039/d5dd00487jopenalex-snapshot
NaviDiv: a web app for monitoring chemical diversity in generative molecular design
inferred← citeshttps://doi.org/10.1080/03601234.2021.1934358openalex-snapshot
A simple approach to the prediction of soil sorption of organophosphorus pesticides
inferred← citeshttps://doi.org/10.1080/17460441.2021.1901685openalex-snapshot
The challenges of generalizability in artificial intelligence for ADME/Tox endpoint and activity prediction
inferred← citeshttps://doi.org/10.1093/bfgp/elab036openalex-snapshot
Review of unsupervised pretraining strategies for molecules representation
inferred← citeshttps://doi.org/10.1093/bib/bbw105openalex-snapshot
Data-driven approaches used for compound library design, hit triage and bioactivity modeling in high-throughput screening
inferred← citeshttps://doi.org/10.1093/bioinformatics/btaa711openalex-snapshot
A semi-supervised learning framework for quantitative structure–activity regression modelling
inferred← citeshttps://doi.org/10.1093/bioinformatics/btv529openalex-snapshot
Improved large-scale prediction of growth inhibition patterns using the NCI60 cancer cell line panel
inferred← citeshttps://doi.org/10.1093/nar/gkw450openalex-snapshot
Prediction of developmental chemical toxicity based on gene networks of human embryonic stem cells
inferred← citeshttps://doi.org/10.1128/msystems.00644-21openalex-snapshot
Building Natural Product Libraries Using Quantitative Clade-Based and Chemical Clustering Strategies
inferred← citeshttps://doi.org/10.1134/s0006297924050158openalex-snapshot
Rational Design of Drugs Targeting G-Protein-Coupled Receptors: Ligand Search and Screening
inferred← citeshttps://doi.org/10.1146/annurev-matsci-070214-020823openalex-snapshot
What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery
inferred← citeshttps://doi.org/10.1186/s13321-014-0051-5openalex-snapshot
Stereoselective virtual screening of the ZINC database using atom pair 3D-fingerprints
inferred← citeshttps://doi.org/10.1186/s13321-015-0108-0openalex-snapshot
A reliable computational workflow for the selection of optimal screening libraries
inferred← citeshttps://doi.org/10.1186/s13321-016-0125-7openalex-snapshot
Bioalerts: a python library for the derivation of structural alerts from bioactivity and toxicity data sets
inferred← citeshttps://doi.org/10.1186/s13321-016-0163-1openalex-snapshot
Similar compounds versus similar conformers: complementarity between PubChem 2-D and 3-D neighboring sets
inferred← citeshttps://doi.org/10.1186/s13321-019-0364-5openalex-snapshot
KekuleScope: prediction of cancer cell line sensitivity and compound potency using convolutional neural networks trained on compound images
inferred← citeshttps://doi.org/10.1186/s13321-020-00444-5openalex-snapshot
QSAR-derived affinity fingerprints (part 2): modeling performance for potency prediction
inferred← citeshttps://doi.org/10.1186/s13321-020-00483-yopenalex-snapshot
Profiling and analysis of chemical compounds using pointwise mutual information
inferred← citeshttps://doi.org/10.1186/s13321-022-00663-yopenalex-snapshot
An algorithm to classify homologous series within compound datasets
inferred← citeshttps://doi.org/10.1186/s13321-024-00883-4openalex-snapshot
Hamiltonian diversity: effectively measuring molecular diversity by shortest Hamiltonian circuits
inferred← citeshttps://doi.org/10.1186/s13321-026-01274-7openalex-snapshot
Reinforcement learning for de novo RET inhibitor design: potency-focused optimization and polypharmacological multi-parameter optimization against resistance mutations
inferred← citeshttps://doi.org/10.1201/b18799-5openalex-snapshot
Library Design, Chemical Space, and Drug Likeness
inferred← citeshttps://doi.org/10.1201/b18799-8openalex-snapshot
- Library Design, Chemical Space, and Drug Likeness
inferred← citeshttps://doi.org/10.1517/17460441.2014.909404openalex-snapshot
Advances in quantitative structure–activity relationship models of anti-Alzheimer’s agents
inferred← citeshttps://doi.org/10.1517/17460441.2016.1118046openalex-snapshot
QSAR studies in the discovery of novel type-II diabetic therapies
inferred← citeshttps://doi.org/10.17863/cam.43757openalex-snapshot
KekuleScope: prediction of cancer cell line sensitivity and compound potency using convolutional neural networks trained on compound images
inferred← citeshttps://doi.org/10.21203/rs.3.rs-2019306/v1openalex-snapshot
An Algorithm to Classify Homologous Series Within Compound Datasets
inferred← citeshttps://doi.org/10.2174/0929867328666210729115728openalex-snapshot
Trends in Deep Learning for Property-driven Drug Design
inferred← citeshttps://doi.org/10.2174/1386207326666230705150110openalex-snapshot
Design and Diversity Analysis of Chemical Libraries in Drug Discovery
inferred← citeshttps://doi.org/10.2174/1570159x15666170823095628openalex-snapshot
In Silico Studies in Drug Research Against Neurodegenerative Diseases
inferred← citeshttps://doi.org/10.26434/chemrxiv-2024-2rlk7openalex-snapshot
Qptuna: an automated QSAR modelling platform for molecular property prediction in drug design
inferred← citeshttps://doi.org/10.31857/s0320972524050158openalex-snapshot
Rational drug design targeting G-protein-coupled receptors: ligand search and screening (review)
inferred← citeshttps://doi.org/10.3389/fmolb.2022.882738openalex-snapshot
Decoding the Role of Epigenetics in Breast Cancer Using Formal Modeling and Machine-Learning Methods
inferred← citeshttps://doi.org/10.3389/fphar.2015.00105openalex-snapshot
Understanding the foundations of the structural similarities between marketed drugs and endogenous human metabolites
inferred← citeshttps://doi.org/10.3389/fpls.2023.1141153openalex-snapshot
“Canopy fingerprints” for characterizing three-dimensional point cloud data of soybean canopies
inferred← citeshttps://doi.org/10.3390/ijms19082358openalex-snapshot
Machine Learning Based Toxicity Prediction: From Chemical Structural Description to Transcriptome Analysis
inferred← citeshttps://doi.org/10.3390/ijms21144988openalex-snapshot
Lessons from Exploring Chemical Space and Chemical Diversity of Propolis Components
inferred← citeshttps://doi.org/10.3390/molecules24152838openalex-snapshot
How Size Matters: Diversity for Fragment Library Design
inferred← citeshttps://doi.org/10.35335/jiph.v11i1.12openalex-snapshot
The Impact of Evaluation Methods on Students' Learning Achievement in Primary School Mathematics Education: A Mixed-Methods Study
inferred← citeshttps://doi.org/10.6084/m9.figshare.12617895openalex-snapshot
Additional file 1 of QSAR-derived affinity fingerprints (part 2): modeling performance for potency prediction
inferred← citeshttps://doi.org/10.6084/m9.figshare.26553662openalex-snapshot
Additional file 1 of An algorithm to classify homologous series within compound datasets
inferred← citeshttps://doi.org/10.70675/00fff70azab21z46edz8364z60031c95c00fopenalex-snapshot
Applications of proteochemometrics (PCM) : from species extrapolation to cell-line sensitivity modelling
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.