On the public citation graph

Combinatorial Preferences Affect Molecular Similarity/Diversity Calculations Using Binary Fingerprints and Tanimoto Coefficients

0 signed · 152 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 See whether every reference in this work resolves to a known work and none has been retracted — and get a dated CiteStamped badge you can embed.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/10.1007/978-94-011-1350-2openalex-snapshot
Molecular Similarity in Drug Design
inferredcites →https://doi.org/10.1016/s1367-5931(98)80012-4openalex-snapshot
Computational methods in molecular diversity and combinatorial chemistry
inferredcites →https://doi.org/10.1021/ci960151eopenalex-snapshot
Clustering of Large Databases of Compounds: Using the MDL “Keys” as Structural Descriptors
inferredcites →https://doi.org/10.1021/ci960373copenalex-snapshot
The Information Content of 2D and 3D Structural Descriptors Relevant to Ligand-Receptor Binding
inferredcites →https://doi.org/10.1021/ci970437zopenalex-snapshot
On the Properties of Bit String-Based Measures of Chemical Similarity
inferredcites →https://doi.org/10.1021/ci9800211openalex-snapshot
Chemical Similarity Searching
inferredcites →https://doi.org/10.1021/jm960290nopenalex-snapshot
Neighborhood Behavior: A Useful Concept for Validation of “Molecular Diversity” Descriptors

What points at this work

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

inferred← citeshttps://doi.org/10.1002/9780470571224.pse004openalex-snapshot
Molecular Similarity Methods and QSAR Models As Tools for Virtual Screening
inferred← citeshttps://doi.org/10.1002/9781118742785.ch15openalex-snapshot
MOLECULAR SIMILARITY ANALYSIS
inferred← citeshttps://doi.org/10.1002/9783527611249.ch8openalex-snapshot
Virtual Screening in Crop Protection Research
inferred← citeshttps://doi.org/10.1002/9783527613106.biblioopenalex-snapshot
Bibliography
inferred← citeshttps://doi.org/10.1002/9783527618279.ch33openalex-snapshot
Similarity Searching in Chemical Structure Databases
inferred← citeshttps://doi.org/10.1002/9783527618279.ch44gopenalex-snapshot
Molecular Diversity
inferred← citeshttps://doi.org/10.1002/9783527628766.biblioopenalex-snapshot
Bibliography
inferred← citeshttps://doi.org/10.1002/9783527645251.ch15openalex-snapshot
What Does an HTS File of the Future Look Like?
inferred← citeshttps://doi.org/10.1002/9783527645947.ch15openalex-snapshot
Prospects of Modulating Protein–Protein Interactions
inferred← citeshttps://doi.org/10.1002/aris.2009.1440430108openalex-snapshot
Similarity methods in chemoinformatics
inferred← citeshttps://doi.org/10.1002/asia.202100268openalex-snapshot
Atomistic De‐novo Inhibitor Generation‐Guided Drug Repurposing for SARS‐CoV‐2 Spike Protein with Free‐Energy Validation by Well‐Tempered Metadynamics
inferred← citeshttps://doi.org/10.1002/cmdc.200500047openalex-snapshot
An Accurate and Interpretable Bayesian Classification Model for Prediction of hERG Liability
inferred← citeshttps://doi.org/10.1002/cmdc.200700050openalex-snapshot
Apparent Asymmetry in Fingerprint Similarity Searching is a Direct Consequence of Differences in Bit Densities and Molecular Size
inferred← citeshttps://doi.org/10.1002/cmdc.201700129openalex-snapshot
Cannabinoid Type 1 Receptor (CB1) Ligands with Therapeutic Potential for Withdrawal Syndrome in Chemical Dependents of Cannabis sativa
inferred← citeshttps://doi.org/10.1002/cmdc.201900499openalex-snapshot
Potential Targets of Actein Identified by Systems Chemical Biology Methods
inferred← citeshttps://doi.org/10.1002/minf.201300006openalex-snapshot
Structural Key Bit Occurrence Frequencies and Dependencies in PubChem and Their Effect on Similarity Searches
inferred← citeshttps://doi.org/10.1002/minf.201400024openalex-snapshot
The Calculation of Molecular Structural Similarity: Principles and Practice
inferred← citeshttps://doi.org/10.1002/wcms.23openalex-snapshot
Similarity searching
inferred← citeshttps://doi.org/10.1007/3-540-38076-0_9openalex-snapshot
Identification of Lead Compounds in Pharmaceutical Data Using Data Mining Techniques
inferred← citeshttps://doi.org/10.1007/978-1-4939-7404-7_4openalex-snapshot
Virtual Screening in the Search of New and Potent Anti-Alzheimer Agents
inferred← citeshttps://doi.org/10.1007/978-1-60761-839-3_5openalex-snapshot
Similarity Searching Using 2D Structural Fingerprints
inferred← citeshttps://doi.org/10.1007/978-3-030-48283-1_5openalex-snapshot
Developing Kinase Inhibitors Using Computer-Aided Drug Design Approaches
inferred← citeshttps://doi.org/10.1007/978-3-0348-7997-2_7openalex-snapshot
Computational approaches towards the quantification of molecular diversity and design of compound libraries
inferred← citeshttps://doi.org/10.1007/978-3-319-10226-9_1openalex-snapshot
Introduction to Molecular Similarity and Chemical Space
inferred← citeshttps://doi.org/10.1007/s00894-005-0278-1openalex-snapshot
A global resource for computational chemistry
inferred← citeshttps://doi.org/10.1007/s10586-018-2881-9openalex-snapshot
Benchmarking based search framework
inferred← citeshttps://doi.org/10.1007/s10822-005-9007-1openalex-snapshot
Reverse engineering chemical structures from molecular descriptors: how many solutions?
inferred← citeshttps://doi.org/10.1007/s10822-010-9373-1openalex-snapshot
Homology modeling and metabolism prediction of human carboxylesterase-2 using docking analyses by GriDock: a parallelized tool based on AutoDock 4.0
inferred← citeshttps://doi.org/10.1007/s11030-006-9042-4openalex-snapshot
JEDA: Joint entropy diversity analysis. An information-theoretic method for choosing diverse and representative subsets from combinatorial libraries
inferred← citeshttps://doi.org/10.1007/s11030-016-9674-yopenalex-snapshot
Uniqueness: skews bit occurrence frequencies in randomly generated fingerprint libraries
inferred← citeshttps://doi.org/10.1007/s11030-017-9781-4openalex-snapshot
Cheminformatic characterization of natural products from Panama
inferred← citeshttps://doi.org/10.1007/s11030-021-10323-2openalex-snapshot
Discovery of inhibitors targeting protein tyrosine phosphatase 1B using a combined virtual screening approach
inferred← citeshttps://doi.org/10.1007/s11030-026-11695-zopenalex-snapshot
Cloud-based ligand-guided virtual screening with deep-learning-enhanced docking identifies a micromolar CXCR4 antagonist
inferred← citeshttps://doi.org/10.1007/s40203-024-00246-9openalex-snapshot
Revolutionizing Nipah virus vaccinology: insights into subunit vaccine development strategies and immunological advances
inferred← citeshttps://doi.org/10.1016/b0-08-045044-x/00249-2openalex-snapshot
Compound Selection Using Measures of Similarity and Dissimilarity
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12283-8openalex-snapshot
Drug Repurposing Review
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12345-5openalex-snapshot
Chemical Data Formats, Fingerprints, and Other Molecular Descriptions for Database Analysis and Searching
inferred← citeshttps://doi.org/10.1016/c2014-1-02188-6openalex-snapshot
Comprehensive Medicinal Chemistry III
inferred← citeshttps://doi.org/10.1016/j.bmc.2009.10.052openalex-snapshot
In silico prediction of human carboxylesterase-1 (hCES1) metabolism combining docking analyses and MD simulations
inferred← citeshttps://doi.org/10.1016/j.bmc.2009.12.066openalex-snapshot
CoMFA analysis of tgDHFR and rlDHFR based on antifolates with 6–5 fused ring system using the all-orientation search (AOS) routine and a modified cross-validated r2-guided region selection (q2-GRS) routine and its initial application
inferred← citeshttps://doi.org/10.1016/j.chemolab.2021.104270openalex-snapshot
Dimensionality reduction based multi-kernel framework for drug-target interaction prediction
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.coph.2009.06.001openalex-snapshot
Hit finding: towards ‘smarter’ approaches
inferred← citeshttps://doi.org/10.1016/j.drudis.2006.10.005openalex-snapshot
Similarity-based virtual screening using 2D fingerprints
inferred← citeshttps://doi.org/10.1016/j.enceco.2025.06.013openalex-snapshot
Target and non-target screening for the existence, ecological risk and source analysis of contaminants of emerging concern (CECs) in groundwater
inferred← citeshttps://doi.org/10.1016/j.isci.2020.101179openalex-snapshot
Auto In Silico Ligand Directing Evolution to Facilitate the Rapid and Efficient Discovery of Drug Lead
inferred← citeshttps://doi.org/10.1016/j.jksus.2022.102458openalex-snapshot
Detection of the peptidyl epitope for vaccine development against MPV
inferred← citeshttps://doi.org/10.1016/j.jpha.2025.101257openalex-snapshot
3D-EDiffMG: 3D equivariant diffusion-driven molecular generation to accelerate drug discovery
inferred← citeshttps://doi.org/10.1016/j.lfs.2020.117963openalex-snapshot
Virtual screening, ADME/Tox predictions and the drug repurposing concept for future use of old drugs against the COVID-19
inferred← citeshttps://doi.org/10.1016/j.procs.2018.04.308openalex-snapshot
Benchmarking Philosophy based Search Framework
inferred← citeshttps://doi.org/10.1016/j.yrtph.2018.11.002openalex-snapshot
Molecular fingerprint-derived similarity measures for toxicological read-across: Recommendations for optimal use
inferred← citeshttps://doi.org/10.1016/s0169-7439(03)00054-6openalex-snapshot
Clustering and similarity of chemical structures represented by binary substructure descriptors
inferred← citeshttps://doi.org/10.1016/s1574-1400(06)02009-3openalex-snapshot
Chapter 9 Molecular Similarity: Advances in Methods, Applications and Validations in Virtual Screening and QSAR
inferred← citeshttps://doi.org/10.1021/acs.iecr.3c00636openalex-snapshot
Determining Ion Activity Coefficients in Ion-Exchange Membranes with Machine Learning and Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00944openalex-snapshot
EViS: An Enhanced Virtual Screening Approach Based on Pocket–Ligand Similarity
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c01692openalex-snapshot
Automating Deep Learning-Based Generation and Evaluation of De Novo Chemical Reaction with ChemRxnSAGE
inferred← citeshttps://doi.org/10.1021/acs.jcim.6c01190openalex-snapshot
Bayesian Uncertainty-Guided Fidelity Fusion for Bioactivity Prediction
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00400openalex-snapshot
Prospectively Validated Proteochemometric Models for the Prediction of Small-Molecule Binding to Bromodomain Proteins
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5c03868openalex-snapshot
Machine Learning-Based Predictions of Henry Coefficients for Long-Chain Alkanes in One-Dimensional Zeolites: Application to Hydroisomerization
inferred← citeshttps://doi.org/10.1021/acssynbio.6b00054openalex-snapshot
ATLAS of Biochemistry: A Repository of All Possible Biochemical Reactions for Synthetic Biology and Metabolic Engineering Studies
inferred← citeshttps://doi.org/10.1021/ci030285+openalex-snapshot
Design and Evaluation of a Molecular Fingerprint Involving the Transformation of Property Descriptor Values into a Binary Classification Scheme
inferred← citeshttps://doi.org/10.1021/ci800292dopenalex-snapshot
A Machine Learning Approach to Weighting Schemes in the Data Fusion of Similarity Coefficients
inferred← citeshttps://doi.org/10.1021/ci900356mopenalex-snapshot
Comparison of Three Preprocessing Filters Efficiency in Virtual Screening: Identification of New Putative LXRβ Regulators As a Test Case
inferred← citeshttps://doi.org/10.1021/jm020155copenalex-snapshot
Do Structurally Similar Molecules Have Similar Biological Activity?
inferred← citeshttps://doi.org/10.1021/jm030470eopenalex-snapshot
Identification of Non-Phosphate-Containing Small Molecular Weight Inhibitors of the Tyrosine Kinase p56 Lck SH2 Domain via in Silico Screening against the pY + 3 Binding Site
inferred← citeshttps://doi.org/10.1021/jm8001668openalex-snapshot
Identification and Validation of Human DNA Ligase Inhibitors Using Computer-Aided Drug Design
inferred← citeshttps://doi.org/10.1023/a:1016387816342openalex-snapshot
Effectiveness of graph-based and fingerprint-based similarity measures for virtual screening of 2D chemical structure databases
inferred← citeshttps://doi.org/10.1038/s41467-024-55462-wopenalex-snapshot
Coverage bias in small molecule machine learning
inferred← citeshttps://doi.org/10.1038/s41598-022-13028-0openalex-snapshot
MRA Toolbox v. 1.0: a web-based toolbox for predicting mixture toxicity of chemical substances in chemical products
inferred← citeshttps://doi.org/10.1038/s41598-023-29996-wopenalex-snapshot
Sunsetting Binding MOAD with its last data update and the addition of 3D-ligand polypharmacology tools
inferred← citeshttps://doi.org/10.1038/s41598-025-95464-2openalex-snapshot
Design and bioactivity evaluation of a novel autotaxin inhibitor with anti-hepatic fibrosis effects
inferred← citeshttps://doi.org/10.1038/s42004-025-01708-7openalex-snapshot
A large language model for deriving spectral embeddings for accurate compound identification in mass spectrometry
inferred← citeshttps://doi.org/10.1039/9781839160233-00037openalex-snapshot
MedChemInformatics: An Introduction to Machine Learning for Drug Discovery
inferred← citeshttps://doi.org/10.1039/b409813gopenalex-snapshot
Molecular similarity: a key technique in molecular informatics
inferred← citeshttps://doi.org/10.1039/c2mb00002dopenalex-snapshot
Drug–target interaction prediction by random walk on the heterogeneous network
inferred← citeshttps://doi.org/10.1039/c5mb00242gopenalex-snapshot
Identifying the causative proteins of similar side effect pairs to explore the common molecular basis of these side effects
inferred← citeshttps://doi.org/10.1039/d5tc01938aopenalex-snapshot
A high throughput virtual screening approach for identifying new thermally activated delayed fluorescence-based emitters
inferred← citeshttps://doi.org/10.1080/00051144.2018.1465680openalex-snapshot
New intelligent optimization framework
inferred← citeshttps://doi.org/10.1080/07391102.2021.1932597openalex-snapshot
A rational in silico approach to identify inhibitors of Batroxrhagin from Bothrops atrox
inferred← citeshttps://doi.org/10.1080/1062936x.2021.1910862openalex-snapshot
Classification and QSAR models of leukotriene A4 hydrolase (LTA4H) inhibitors by machine learning methods
inferred← citeshttps://doi.org/10.1080/17460441.2025.2601118openalex-snapshot
Computer-aided approaches for human norovirus drug discovery: a comprehensive review
inferred← citeshttps://doi.org/10.1093/bib/bbz103openalex-snapshot
Computational/in silico methods in drug target and lead prediction
inferred← citeshttps://doi.org/10.1093/database/baab011openalex-snapshot
Development of a biomarker database toward performing disease classification and finding disease interrelations
inferred← citeshttps://doi.org/10.1093/inteam/vjaf163openalex-snapshot
Canadian A.I. Removal Rate Estimator (CAIRRE): an artificial intelligence model to predict the removal of chemicals in secondary wastewater treatment plants
inferred← citeshttps://doi.org/10.1093/nargab/lqac103openalex-snapshot
A parametric approach for molecular encodings using multilevel atomic neighborhoods applied to peptide classification
inferred← citeshttps://doi.org/10.1101/2025.06.16.659994openalex-snapshot
Count your bits: fingerprint benchmarking to assess broad chemical space representation
inferred← citeshttps://doi.org/10.1109/bibe.2013.6701698openalex-snapshot
Molecular clustering via knowledge mining from biomedical scientific corpora
inferred← citeshttps://doi.org/10.1109/iccabs.2011.5729867openalex-snapshot
Bcl::Cluster: A method for clustering biological molecules coupled with visualization in the Pymol Molecular Graphics System
inferred← citeshttps://doi.org/10.1109/iccsnt.2017.8343702openalex-snapshot
Organizing tactics based optimization theory
inferred← citeshttps://doi.org/10.1111/cbdd.12952openalex-snapshot
Importance of functional groups in predicting the activity of small molecule inhibitors for Bcl‐2 and Bcl‐xL
inferred← citeshttps://doi.org/10.1111/nph.20012openalex-snapshot
READRetro : natural product biosynthesis predicting with retrieval‐augmented dual‐view retrosynthesis
inferred← citeshttps://doi.org/10.1128/aac.00887-13openalex-snapshot
Development of anEx VivoLymph Node Explant Model for Identification of Novel Molecules Active against Leishmania major
inferred← citeshttps://doi.org/10.1145/3396339.3396390openalex-snapshot
Tracing shapes with eyes
inferred← citeshttps://doi.org/10.1155/2013/595924openalex-snapshot
A Network-Based Systematic Study for the Mechanism of the Treatment of Zhengs Related to Cough Variant Asthma
inferred← citeshttps://doi.org/10.1155/2013/731969openalex-snapshot
Navigating Traditional Chinese Medicine Network Pharmacology and Computational Tools
inferred← citeshttps://doi.org/10.1155/2017/5296729openalex-snapshot
Novel Approach to Classify Plants Based on Metabolite-Content Similarity
inferred← citeshttps://doi.org/10.11606/t.76.2018.tde-31012018-164124openalex-snapshot
Estudos estruturais de enzimas da via de biossíntese de folatos de Xanthomonas albilineans para o desenvolvimento de novos candidatos a agroquímicos para a cultura de cana-de-açúcar
inferred← citeshttps://doi.org/10.1177/1087057111424605openalex-snapshot
Identification of Selective Class II Histone Deacetylase Inhibitors Using a Novel Dual-Parameter Binding Assay Based on Fluorescence Anisotropy and Lifetime
inferred← citeshttps://doi.org/10.1186/1755-8794-6-s3-s4openalex-snapshot
Inferring drug-disease associations from integration of chemical, genomic and phenotype data using network propagation
inferred← citeshttps://doi.org/10.1186/1758-2946-1-12openalex-snapshot
Small Molecule Subgraph Detector (SMSD) toolkit
inferred← citeshttps://doi.org/10.1186/s12859-016-1392-zopenalex-snapshot
Finding an appropriate equation to measure similarity between binary vectors: case studies on Indonesian and Japanese herbal medicines
inferred← citeshttps://doi.org/10.1186/s12918-016-0271-6openalex-snapshot
Systems biology of the structural proteome
inferred← citeshttps://doi.org/10.1186/s13321-014-0039-1openalex-snapshot
A generalizable definition of chemical similarity for read-across
inferred← citeshttps://doi.org/10.1186/s13321-015-0069-3openalex-snapshot
Why is Tanimoto index an appropriate choice for fingerprint-based similarity calculations?
inferred← citeshttps://doi.org/10.1186/s13321-016-0176-9openalex-snapshot
Consensus Diversity Plots: a global diversity analysis of chemical libraries
inferred← citeshttps://doi.org/10.1186/s13321-020-0410-3openalex-snapshot
Development of Natural Compound Molecular Fingerprint (NC-MFP) with the Dictionary of Natural Products (DNP) for natural product-based drug development
inferred← citeshttps://doi.org/10.1186/s13321-026-01245-yopenalex-snapshot
Count your bits: fingerprint benchmarking to assess broad chemical space representation
inferred← citeshttps://doi.org/10.1198/004017002317375064openalex-snapshot
A Modification of the Jaccard–Tanimoto Similarity Index for Diverse Selection of Chemical Compounds Using Binary Strings
inferred← citeshttps://doi.org/10.1198/004017005000000481openalex-snapshot
Statistical Design of Pools Using Optimal Coverage and Minimal Collision
inferred← citeshttps://doi.org/10.1248/cpb.56.742openalex-snapshot
Bioinformatics Based Ligand-Docking and in-Silico Screening
inferred← citeshttps://doi.org/10.1273/cbij.7.24openalex-snapshot
Compound-Transporter Interaction Studies using Canonical Correlation Analysis
inferred← citeshttps://doi.org/10.12783/dtetr/ecame2017/18487openalex-snapshot
Benchmarking Based General Algorithm Framework
inferred← citeshttps://doi.org/10.17660/actahortic.2017.1169.21openalex-snapshot
A novel plant classification method based on similarities in chemical structures of metabolite contents obtained from the KNApSAcK database
inferred← citeshttps://doi.org/10.17863/cam.50088openalex-snapshot
Predictive Modelling of the Primary and Secondary Pharmacology of Compounds in Drug Discovery
inferred← citeshttps://doi.org/10.18745/th.22138openalex-snapshot
In Silico and In Vitro Investigation into the Next Generation of New Psychoactive Substances
inferred← citeshttps://doi.org/10.20944/preprints202202.0220.v1openalex-snapshot
A Parametric Approach to Molecular Encodings of Carbon-based Multilevel Atomic Neighborhoods
inferred← citeshttps://doi.org/10.2174/1568026023394227openalex-snapshot
New Paradigms in Drug Design and Discovery
inferred← citeshttps://doi.org/10.2174/1573409915666190528114703openalex-snapshot
An in silico Workflow that Yields Experimentally Comparable Inhibitors for Human Dihydroorotate Dehydrogenase
inferred← citeshttps://doi.org/10.2197/ipsjdc.4.238openalex-snapshot
A Combination Method of the Tanimoto Coefficient and Proximity Measure of Random Forest for Compound Activity Prediction
inferred← citeshttps://doi.org/10.2478/acph-2021-0043openalex-snapshot
New derivatives of sulfonylhydrazone as potential antitumor agents: Design, synthesis and cheminformatics evaluation
inferred← citeshttps://doi.org/10.26434/chemrxiv.12318311openalex-snapshot
Generate, Repurpose, Validate: A Receptor-Mediated Atom-by-Atom Drug Generation for SARS-Cov-2 Spike Protein and Similarity-Mapped Drug Repurposing for COVID-19 with Rigorous Free Energy Validation Using Well-Tempered Metadynamics
inferred← citeshttps://doi.org/10.29011/2577-2201/100030openalex-snapshot
Metabolite-Content-Guided Prediction of Medicinal/Edible Properties in Plants for Bioprospecting
inferred← citeshttps://doi.org/10.29011/crcam-130/100030openalex-snapshot
Metabolite-Content-Guided Prediction of Medicinal/Edible Properties in Plants for Bioprospecting
inferred← citeshttps://doi.org/10.30750/ijpbr.1.2.11openalex-snapshot
In-Silico Drug Design: A revolutionary approach to change the concept of current Drug Discovery Process
inferred← citeshttps://doi.org/10.3389/fchem.2022.916614openalex-snapshot
SApredictor: An Expert System for Screening Chemicals Against Structural Alerts
inferred← citeshttps://doi.org/10.3389/fmolb.2021.715972openalex-snapshot
Fuzzle 2.0: Ligand Binding in Natural Protein Building Blocks
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/10.3390/biom16020209openalex-snapshot
From Latent Manifolds to Targeted Molecular Probes: An Interpretable, Kinome-Scale Generative Machine Learning Framework for Family-Based Kinase Ligand Design
inferred← citeshttps://doi.org/10.3390/cimb47020118openalex-snapshot
Exploring the Efficacy and Target Genes of Atractylodes Macrocephala Koidz Against Alzheimer’s Disease Based on Multi-Omics, Computational Chemistry, and Experimental Verification
inferred← citeshttps://doi.org/10.3390/cryst15050383openalex-snapshot
Machine Learning-Based Virtual Screening and Molecular Modeling Reveal Potential Natural Inhibitors for Non-Small Cell Lung Cancer
inferred← citeshttps://doi.org/10.3390/foods12132563openalex-snapshot
Insights into Chemical Structure-Based Modeling for New Sweetener Discovery
inferred← citeshttps://doi.org/10.3390/ijms23084438openalex-snapshot
Identification of Novel Natural Product Inhibitors against Matrix Metalloproteinase 9 Using Quantum Mechanical Fragment Molecular Orbital-Based Virtual Screening Methods
inferred← citeshttps://doi.org/10.3390/ijms231911262openalex-snapshot
Interpretable Machine Learning Models for Molecular Design of Tyrosine Kinase Inhibitors Using Variational Autoencoders and Perturbation-Based Approach of Chemical Space Exploration
inferred← citeshttps://doi.org/10.3390/molecules26216679openalex-snapshot
Identification of Novel Antagonists Targeting Cannabinoid Receptor 2 Using a Multi-Step Virtual Screening Strategy
inferred← citeshttps://doi.org/10.3390/molecules28062430openalex-snapshot
Exploring the Potential of Phytocompounds for Targeting Epigenetic Mechanisms in Rheumatoid Arthritis: An In Silico Study Using Similarity Indexing
inferred← citeshttps://doi.org/10.3390/molecules28196782openalex-snapshot
Discovering the Active Ingredients of Medicine and Food Homologous Substances for Inhibiting the Cyclooxygenase-2 Metabolic Pathway by Machine Learning Algorithms
inferred← citeshttps://doi.org/10.3390/toxics11070605openalex-snapshot
Predicting Dose-Dependent Carcinogenicity of Chemical Mixtures Using a Novel Hybrid Neural Network Framework and Mathematical Approach
inferred← citeshttps://doi.org/10.5620/eht.s2015007openalex-snapshot
Assessment of quantitative structure-activity relationship of toxicity prediction models for Korean chemical substance control legislation
inferred← citeshttps://doi.org/10.5808/gi.2012.10.2.128openalex-snapshot
Characteristics in Molecular Vibrational Frequency Patterns between Agonists and Antagonists of Histamine Receptors
inferred← citeshttps://doi.org/10.5808/gi.2013.11.4.282openalex-snapshot
Molecular Vibration-Activity Relationship in the Agonism of Adenosine Receptors
inferred← citeshttps://doi.org/10.64898/2026.01.06.698033openalex-snapshot
From Latent Manifolds to Functional Probes: An Interpretable, Kinome-Scale Generative Machine Learning Framework for Family-Targeted Kinase Inhibitor Design
inferred← citeshttps://doi.org/10.70675/b169d9faz00f4z43e4z8502z99fe6aa98948openalex-snapshot
Développement d'une plateforme informatique hétérogène appliquée à la pharmacognosie
inferred← citeshttps://doi.org/10.70675/c62edcc5z1d13z49e5zb18ez2a51ea905a5copenalex-snapshot
Simulation numérique et approche orientée connaissance pour la découverte de nouvelles molécules thérapeutiques
inferred← citeshttps://doi.org/10.7717/peerj.2757openalex-snapshot
Discovery of novel inhibitors disrupting HIF-1α/von Hippel–Lindau interaction through shape-based screening and cascade docking
inferred← citeshttps://doi.org/10.9734/acsj/2014/10175openalex-snapshot
Molecular Similarity Searching Method Based on Adaptive IR Technique
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.