On the public citation graph
Performance of Similarity Measures in 2D Fragment-Based Similarity Searching: Comparison of Structural Descriptors and Similarity Coefficients
0 signed · 197 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known work and none has been retracted — and get a dated CiteStamped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/qsar.19860050105openalex-snapshot
A Comparison of Some Measures for the Determination of Inter‐Molecular Structural Similarity Measures of Inter‐Molecular Structural Similarity
inferredcites →https://doi.org/10.1021/ci00046a002openalex-snapshot
Atom pairs as molecular features in structure-activity studies: definition and applications
inferredcites →https://doi.org/10.1021/ci00046a003openalex-snapshot
Computer code for producing Eh-pH plots of equilibrium chemical systems
inferredcites →https://doi.org/10.1021/ci60017a010openalex-snapshot
A Linked-Path Connection Table with Substructural Atom-Ordering
inferredcites →https://doi.org/10.1021/ci9501047openalex-snapshot
Use of Structure−Activity Data To Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection
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/ci980083ropenalex-snapshot
Computer-Based Structure Determination: Then and Now
inferredcites →https://doi.org/10.1021/ci980335oopenalex-snapshot
Chemical Similarity Assessment through Multilevel Neighborhoods of Atoms: Definition and Comparison with the Other Descriptors
inferredcites →https://doi.org/10.1021/jm9600712openalex-snapshot
3-[[4-(4-Chlorophenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine: An Antagonist with High Affinity and Selectivity for the Human Dopamine D4 Receptor
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/10.1021/jm970512xopenalex-snapshot
Potent and Selective 1,2,3-Trisubstituted Indole NPY Y-1 Antagonists
inferredcites →https://doi.org/10.1093/jnci/81.8.577openalex-snapshot
New Soluble-Formazan Assay for HIV-1 Cytopathic Effects: Application to High-Flux Screening of Synthetic and Natural Products for AIDS-Antiviral Activity
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/3527600906.mcb.200400023openalex-snapshot
Informatics (Computational Biology)
inferred← citeshttps://doi.org/10.1002/3527600906.mcb.200400023.pub2openalex-snapshot
Computational Biology
inferred← citeshttps://doi.org/10.1002/9781118274408.ch7openalex-snapshot
Predicting the Polypharmacology of Drugs: Identifying New Uses through Chemoinformatics, Structural Informatics, and Molecular Modeling‐Based Approaches
inferred← citeshttps://doi.org/10.1002/9781118742785.ch15openalex-snapshot
MOLECULAR SIMILARITY ANALYSIS
inferred← citeshttps://doi.org/10.1002/9783527633326.ch1openalex-snapshot
Virtual Screening of Chemical Space: From Generic Compound Collections to Tailored Screening Libraries
inferred← citeshttps://doi.org/10.1002/9783527830497.ch2openalex-snapshot
PubChem: A Large‐Scale Public Chemical Database for Drug Discovery
inferred← citeshttps://doi.org/10.1002/ange.200501760openalex-snapshot
Entwicklung struktureller Template zur Mikrotubulihemmung durch weitgehende Abwandlung der Epothilon‐Grundstruktur
inferred← citeshttps://doi.org/10.1002/ange.202205858openalex-snapshot
Comprehensive Fragment Screening of the SARS‐CoV‐2 Proteome Explores Novel Chemical Space for Drug Development
inferred← citeshttps://doi.org/10.1002/anie.200501760openalex-snapshot
Scaffolds for Microtubule Inhibition through Extensive Modification of the Epothilone Template
inferred← citeshttps://doi.org/10.1002/anie.202205858openalex-snapshot
Comprehensive Fragment Screening of the SARS‐CoV‐2 Proteome Explores Novel Chemical Space for Drug Development
inferred← citeshttps://doi.org/10.1002/aris.2009.1440430108openalex-snapshot
Similarity methods in chemoinformatics
inferred← citeshttps://doi.org/10.1002/biof.5520260303openalex-snapshot
An integrated database of flavonoids
inferred← citeshttps://doi.org/10.1002/btpr.2693openalex-snapshot
Identifying new clotting factor XIa inhibitors in virtual high‐throughput screens using PCA‐GA‐SVM models and signature
inferred← citeshttps://doi.org/10.1002/cem.2924openalex-snapshot
To correlate and predict the potential and new functions of traditional Chinese medicine formulas based on similarity indices
inferred← citeshttps://doi.org/10.1002/cem.3365openalex-snapshot
H‐type indices with applications in chemometrics I: h‐multiple similarity index
inferred← citeshttps://doi.org/10.1002/chin.200449217openalex-snapshot
Comparison of 2D Similarity and 3D Superposition. Application to Searching a Conformational Drug Database.
inferred← citeshttps://doi.org/10.1002/cpz1.217openalex-snapshot
Exploring Chemical Information in PubChem
inferred← citeshttps://doi.org/10.1002/hbm.20434openalex-snapshot
Partner‐matching for the automated identification of reproducible ICA components from fMRI datasets: Algorithm and validation
inferred← citeshttps://doi.org/10.1002/prot.10456openalex-snapshot
Computational detection of the binding‐site hot spot at the remodeled human growth hormone–receptor interface
inferred← citeshttps://doi.org/10.1002/qsar.200610084openalex-snapshot
Enhancing the Effectiveness of Ligand‐Based Virtual Screening Using Data Fusion
inferred← citeshttps://doi.org/10.1002/sam.10046openalex-snapshot
Chemogenomics: Looking at biology through the lens of chemistry
inferred← citeshttps://doi.org/10.1007/7653_2018_30openalex-snapshot
Programmatic Retrieval of Small Molecule Information from PubChem Using PUG-REST
inferred← citeshttps://doi.org/10.1007/978-1-4939-8639-2_2openalex-snapshot
Finding Potential Multitarget Ligands Using PubChem
inferred← citeshttps://doi.org/10.1007/978-1-60761-839-3_5openalex-snapshot
Similarity Searching Using 2D Structural Fingerprints
inferred← citeshttps://doi.org/10.1007/978-1-60761-931-4_13openalex-snapshot
LEAP into the Pfizer Global Virtual Library (PGVL) Space: Creation of Readily Synthesizable Design Ideas Automatically
inferred← citeshttps://doi.org/10.1007/978-1-62703-592-7_15openalex-snapshot
Cheminformatic Analysis of High-Throughput Compound Screens
inferred← citeshttps://doi.org/10.1007/978-3-031-67841-7_4openalex-snapshot
QSAR Modeling Using Molecular Fragment Descriptors
inferred← citeshttps://doi.org/10.1007/978-3-319-59427-9_5openalex-snapshot
Molecular Similarity Searching with Different Similarity Coefficients and Different Molecular Descriptors
inferred← citeshttps://doi.org/10.1007/978-81-322-1780-0_1openalex-snapshot
Open-Source Tools, Techniques, and Data in Chemoinformatics
inferred← citeshttps://doi.org/10.1007/s00044-014-0960-xopenalex-snapshot
Identification of novel bacterial RNA polymerase “Switch Region” inhibitors using pharmacophore model based on multi-template and similarity research
inferred← citeshttps://doi.org/10.1007/s10822-009-9285-0openalex-snapshot
Analysis and use of fragment-occurrence data in similarity-based virtual screening
inferred← citeshttps://doi.org/10.1007/s11030-006-8697-1openalex-snapshot
Molecular similarity and diversity in chemoinformatics: From theory to applications
inferred← citeshttps://doi.org/10.1007/s11030-023-10770-zopenalex-snapshot
Structure-based virtual screening against multiple Plasmodium falciparum kinases reveals antimalarial compounds
inferred← citeshttps://doi.org/10.1007/s12639-022-01550-xopenalex-snapshot
In vitro efficacy of plumbagin and thymol against Theileria annulata
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/b978-0-12-409547-2.12345-5openalex-snapshot
Chemical Data Formats, Fingerprints, and Other Molecular Descriptions for Database Analysis and Searching
inferred← citeshttps://doi.org/10.1016/b978-1-68108-198-4.50005-9openalex-snapshot
The Use of Weighted 2D Fingerprints in Similarity-Based Virtual Screening
inferred← citeshttps://doi.org/10.1016/c2014-1-02188-6openalex-snapshot
Comprehensive Medicinal Chemistry III
inferred← citeshttps://doi.org/10.1016/j.bbrc.2016.12.115openalex-snapshot
Computational proteome-wide screening predicts neurotoxic drug-protein interactome for the investigational analgesic BIA 10-2474
inferred← citeshttps://doi.org/10.1016/j.biopha.2023.116077openalex-snapshot
Ergosterol peroxide blocks HDV infection as a novel entry inhibitor by targeting human NTCP receptor
inferred← citeshttps://doi.org/10.1016/j.bmc.2020.115553openalex-snapshot
Bisbenzylisoquinoline alkaloids and P-glycoprotein function: A structure activity relationship study
inferred← citeshttps://doi.org/10.1016/j.bpc.2021.106593openalex-snapshot
In silico drug discovery for a complex immunotherapeutic target - human c-Rel protein
inferred← citeshttps://doi.org/10.1016/j.ces.2016.02.037openalex-snapshot
Developing an in silico pipeline for faster drug candidate discovery: Virtual high throughput screening with the Signature molecular descriptor using support vector machine models
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2013.10.003openalex-snapshot
The optimization of running time for a maximum common substructure-based algorithm and its application in drug design
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2018.12.006openalex-snapshot
Virtual high-throughput screens identifying hPK-M2 inhibitors: Exploration of model extrapolation
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.compbiomed.2022.105573openalex-snapshot
Reliable CA-(Q)SAR generation based on entropy weight optimized by grid search and correction factors
inferred← citeshttps://doi.org/10.1016/j.compbiomed.2025.110100openalex-snapshot
Precision medicine approach for in vitro modeling and computational screening of anti-epileptic drugs in pediatric epilepsy patients with SCN2A (R1629L) mutation
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.drudis.2006.10.012openalex-snapshot
Knowledge-based chemoinformatic approaches to drug discovery
inferred← citeshttps://doi.org/10.1016/j.drudis.2021.10.005openalex-snapshot
Using computers to ESKAPE the antibiotic resistance crisis
inferred← citeshttps://doi.org/10.1016/j.ejmech.2017.08.056openalex-snapshot
Identifying novel factor XIIa inhibitors with PCA-GA-SVM developed vHTS models
inferred← citeshttps://doi.org/10.1016/j.ejmech.2018.02.080openalex-snapshot
Challenging clinically unresponsive medullary thyroid cancer: Discovery and pharmacological activity of novel RET inhibitors
inferred← citeshttps://doi.org/10.1016/j.ejmech.2024.116935openalex-snapshot
Hit-to-lead optimization of 4,5-dihydrofuran-3-sulfonyl scaffold against Leishmania amazonensis. Effect of an aliphatic moiety
inferred← citeshttps://doi.org/10.1016/j.exppara.2023.108622openalex-snapshot
Growth inhibitory effect of selected quinones from Indian medicinal plants against Theileria annulata
inferred← citeshttps://doi.org/10.1016/j.indcrop.2026.122653openalex-snapshot
Biologically active compounds of Shan yao: Molecular mechanisms and implications for gestational diabetes mellitus through network pharmacology and metabolic profiling
inferred← citeshttps://doi.org/10.1016/j.jmgm.2009.06.006openalex-snapshot
Clustering files of chemical structures using the Székely–Rizzo generalization of Ward's method
inferred← citeshttps://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
inferred← citeshttps://doi.org/10.1016/j.jmgm.2018.06.007openalex-snapshot
Targeting a hidden site on class A beta-lactamases
inferred← citeshttps://doi.org/10.1016/j.jmgm.2023.108434openalex-snapshot
Application of computational methods for class A GPCR Ligand discovery
inferred← citeshttps://doi.org/10.1016/j.jmgm.2026.109312openalex-snapshot
Computational assessment of clerodane-type furano-diterpenoids from Tinospora crispa: A potential source for anticancer lead compounds
inferred← citeshttps://doi.org/10.1016/j.knosys.2018.06.017openalex-snapshot
RESKO: Repositioning drugs by using side effects and knowledge from ontologies
inferred← citeshttps://doi.org/10.1016/j.molcel.2019.04.001openalex-snapshot
Metabolomics-Driven Exploration of the Chemical Drug Space to Predict Combination Antimicrobial Therapies
inferred← citeshttps://doi.org/10.1016/j.omtn.2019.03.011openalex-snapshot
Drug Resistance-Related Competing Interactions of lncRNA and mRNA across 19 Cancer Types
inferred← citeshttps://doi.org/10.1016/j.protcy.2013.12.264openalex-snapshot
The Influence of Similarity Measures and Fusion Rules Toward Turbo Similarity Searching
inferred← citeshttps://doi.org/10.1016/j.reprotox.2019.07.007openalex-snapshot
Mitochondria as a target of organophosphate and carbamate pesticides: Revisiting common mechanisms of action with new approach methodologies
inferred← citeshttps://doi.org/10.1016/j.scitotenv.2021.149230openalex-snapshot
Change in the chemical content of untreated wastewater of Athens, Greece under COVID-19 pandemic
inferred← citeshttps://doi.org/10.1016/j.watres.2026.125499openalex-snapshot
Screening toxic transformation products of emerging pollutants in advanced oxidation processes with 3D deep learning and in vitro assays
inferred← citeshttps://doi.org/10.1016/j.ymeth.2025.03.001openalex-snapshot
MGDM: Molecular generation using a multinomial diffusion model
inferred← citeshttps://doi.org/10.1016/s1359-6446(04)02939-3openalex-snapshot
Novel technologies for virtual screening
inferred← citeshttps://doi.org/10.1021/acs.chemrestox.2c00384openalex-snapshot
Recent Advances in Toxicity Prediction: Applications of Deep Graph Learning
inferred← citeshttps://doi.org/10.1021/acs.chemrestox.6b00301openalex-snapshot
Carbamate Insecticides Target Human Melatonin Receptors
inferred← citeshttps://doi.org/10.1021/acs.est.2c09854openalex-snapshot
Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00393openalex-snapshot
Benchmark on Indexing Algorithms for Accelerating Molecular Similarity Search
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00495openalex-snapshot
Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00531openalex-snapshot
Virtual Screening Identifies Novel and Potent Inhibitors of Mycobacterium tuberculosis PknB with Antibacterial Activity
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00077openalex-snapshot
Improving Spectral Library Search by Redefining Similarity Measures
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.6c00967openalex-snapshot
A Reproducible Hierarchical Virtual Screening Framework Integrating Scaffold-Aware Machine Learning, Ensemble Docking, and Molecular Dynamics: Application to IDO1
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/acsnano.4c02012openalex-snapshot
Donepezil Nanoemulsion Induces a Torpor-like State with Reduced Toxicity in Nonhibernating Xenopus laevis Tadpoles
inferred← citeshttps://doi.org/10.1021/acssuschemeng.3c02238openalex-snapshot
Bio-Based Insect Repellents from Guayule (Parthenium argentatum) Resin
inferred← citeshttps://doi.org/10.1021/acssuschemeng.7b03795openalex-snapshot
Toward the Rational Design of Sustainable Hair Dyes Using Cheminformatics Approaches: Step 1. Database Development and Analysis
inferred← citeshttps://doi.org/10.1021/bk-2016-1222.ch006openalex-snapshot
Molecular Similarity Approaches in Chemoinformatics: Early History and Literature Status
inferred← citeshttps://doi.org/10.1021/ci049870gopenalex-snapshot
Expanded Interaction Fingerprint Method for Analyzing Ligand Binding Modes in Docking and Structure-Based Drug Design
inferred← citeshttps://doi.org/10.1021/ci049920hopenalex-snapshot
Comparison of 2 D Similarity and 3 D Superposition. Application to Searching a Conformational Drug Database
inferred← citeshttps://doi.org/10.1021/ci100062nopenalex-snapshot
Large-Scale Systematic Analysis of 2D Fingerprint Methods and Parameters to Improve Virtual Screening Enrichments
inferred← citeshttps://doi.org/10.1021/ci4007547openalex-snapshot
inSARa: Intuitive and Interactive SAR Interpretation by Reduced Graphs and Hierarchical MCS-Based Network Navigation
inferred← citeshttps://doi.org/10.1021/ci800392zopenalex-snapshot
Efficient Exploration of Large Combinatorial Chemistry Spaces by Monomer-Based Similarity Searching
inferred← citeshttps://doi.org/10.1021/ci900204yopenalex-snapshot
LigMatch: A Multiple Structure-Based Ligand Matching Method for 3D Virtual Screening
inferred← citeshttps://doi.org/10.1021/jacs.0c02549openalex-snapshot
Chemoinformatic-Guided Engineering of Polyketide Synthases
inferred← citeshttps://doi.org/10.1021/jm049312topenalex-snapshot
Interaction Profiles of Protein Kinase−Inhibitor Complexes and Their Application to Virtual Screening
inferred← citeshttps://doi.org/10.1023/b:jcam.0000017375.61558.adopenalex-snapshot
Comparison of correlation vector methods for ligand-based similarity searching
inferred← citeshttps://doi.org/10.1038/nbt1284openalex-snapshot
Relating protein pharmacology by ligand chemistry
inferred← citeshttps://doi.org/10.1038/s41598-018-26105-0openalex-snapshot
Shining Light on Molecular Mechanism for Odor-selectivity of CNT-immobilized Olfactory Receptor
inferred← citeshttps://doi.org/10.1038/s41598-019-47094-8openalex-snapshot
Odors from phylogenetically-distant plants to Brassicaceae repel an herbivorous Brassica specialist
inferred← citeshttps://doi.org/10.1038/s41598-020-69354-8openalex-snapshot
Tales of 1,008 small molecules: phenomic profiling through live-cell imaging in a panel of reporter cell lines
inferred← citeshttps://doi.org/10.1038/s41598-024-63639-yopenalex-snapshot
Enhancing structural diversity through chemical engineering of Ambrosia tenuifolia extract for novel anti-glioblastoma compounds
inferred← citeshttps://doi.org/10.1038/s42003-023-04739-9openalex-snapshot
A human iPSC-derived hepatocyte screen identifies compounds that inhibit production of Apolipoprotein B
inferred← citeshttps://doi.org/10.1039/d1sc04471kopenalex-snapshot
Natural product drug discovery in the artificial intelligence era
inferred← citeshttps://doi.org/10.1039/d3dd00123gopenalex-snapshot
Uncovering novel liquid organic hydrogen carriers: a systematic exploration of chemical compound space using cheminformatics and quantum chemical methods
inferred← citeshttps://doi.org/10.1039/d3su00345kopenalex-snapshot
Open-source Python module to automate GC-MS data analysis developed in the context of bio-oil analyses
inferred← citeshttps://doi.org/10.1074/jbc.ra120.014780openalex-snapshot
Identification of compounds that bind the centriolar protein SAS-6 and inhibit its oligomerization
inferred← citeshttps://doi.org/10.1080/07391102.2018.1541141openalex-snapshot
Screening of novel histone deacetylase 7 inhibitors through molecular docking followed by a combination of molecular dynamics simulations and ligand-based approach
inferred← citeshttps://doi.org/10.1080/14756360701190170openalex-snapshot
New similarity-based algorithm and its application to classification of anticonvulsant compounds
inferred← citeshttps://doi.org/10.1080/14756366.2020.1811701openalex-snapshot
New classes of potent heparanase inhibitors from ligand-based virtual screening
inferred← citeshttps://doi.org/10.1093/bib/bbv037openalex-snapshot
Building a virtual ligand screening pipeline using free software: a survey
inferred← citeshttps://doi.org/10.1093/bib/bbw136openalex-snapshot
Systematic analyses of drugs and disease indications in RepurposeDB reveal pharmacological, biological and epidemiological factors influencing drug repositioning
inferred← citeshttps://doi.org/10.1093/bioinformatics/btl259openalex-snapshot
Distance based algorithms for small biomolecule classification and structural similarity search
inferred← citeshttps://doi.org/10.1093/bioinformatics/btn186openalex-snapshot
A maximum common substructure-based algorithm for searching and predicting drug-like compounds
inferred← citeshttps://doi.org/10.1093/bioinformatics/btn307openalex-snapshot
ChemmineR: a compound mining framework for R
inferred← citeshttps://doi.org/10.1093/bioinformatics/btq067openalex-snapshot
Accelerated similarity searching and clustering of large compound sets by geometric embedding and locality sensitive hashing
inferred← citeshttps://doi.org/10.1093/bioinformatics/btt475openalex-snapshot
fmcsR: mismatch tolerant maximum common substructure searching in R
inferred← citeshttps://doi.org/10.1093/nar/gkn285openalex-snapshot
Superimpose: a 3D structural superposition server
inferred← citeshttps://doi.org/10.1093/nar/gkr320openalex-snapshot
ChemMine tools: an online service for analyzing and clustering small molecules
inferred← citeshttps://doi.org/10.1093/nar/gkv951openalex-snapshot
PubChem Substance and Compound databases
inferred← citeshttps://doi.org/10.1093/nar/gky294openalex-snapshot
An update on PUG-REST: RESTful interface for programmatic access to PubChem
inferred← citeshttps://doi.org/10.1101/386409openalex-snapshot
Inferring metabolite interactomes via molecular structure informed Bayesian graphical model selection with an application to coronary artery disease
inferred← citeshttps://doi.org/10.1104/pp.105.062687openalex-snapshot
ChemMine. A Compound Mining Database for Chemical Genomics
inferred← citeshttps://doi.org/10.1109/clei.2016.7833353openalex-snapshot
Drug targets prediction using chemical similarity
inferred← citeshttps://doi.org/10.1111/cbdd.13110openalex-snapshot
Ensemble docking to difficult targets in early‐stage drug discovery: Methodology and application to fibroblast growth factor 23
inferred← citeshttps://doi.org/10.1111/cbdd.13457openalex-snapshot
Identifying de‐NEDDylation inhibitors: Virtual high‐throughput screens targeting SENP8
inferred← citeshttps://doi.org/10.1126/sciadv.aaz7628openalex-snapshot
High-throughput small molecule screening reveals Nrf2-dependent and -independent pathways of cellular stress resistance
inferred← citeshttps://doi.org/10.1126/scisignal.aaf5034openalex-snapshot
A computationally identified compound antagonizes excess FGF-23 signaling in renal tubules and a mouse model of hypophosphatemia
inferred← citeshttps://doi.org/10.1145/1294301.1294307openalex-snapshot
Novel approaches for small biomolecule classification and structural similarity search
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/10.1155/2017/5296729openalex-snapshot
Novel Approach to Classify Plants Based on Metabolite-Content Similarity
inferred← citeshttps://doi.org/10.1186/1471-2407-5-97openalex-snapshot
Novel curcumin- and emodin-related compounds identified by in silico 2D/3D conformer screening induce apoptosis in tumor cells
inferred← citeshttps://doi.org/10.1186/1758-2946-1-5openalex-snapshot
Evaluation of a Bayesian inference network for ligand-based virtual screening
inferred← citeshttps://doi.org/10.1186/1758-2946-4-28openalex-snapshot
Effects of multiple conformers per compound upon 3-D similarity search and bioassay data analysis
inferred← citeshttps://doi.org/10.1186/1758-2946-5-1openalex-snapshot
PubChem3D: conformer ensemble accuracy
inferred← citeshttps://doi.org/10.1186/s12302-024-00936-3openalex-snapshot
Beyond target chemicals: updating the NORMAN prioritisation scheme to support the EU chemicals strategy with semi-quantitative suspect/non-target screening data
inferred← citeshttps://doi.org/10.1186/s12967-024-05660-3openalex-snapshot
A weighted Bayesian integration method for predicting drug combination using heterogeneous data
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/s13321-015-0070-xopenalex-snapshot
PubChem structure–activity relationship (SAR) clusters
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/s13321-017-0234-yopenalex-snapshot
Comparative analysis of chemical similarity methods for modular natural products with a hypothetical structure enumeration algorithm
inferred← citeshttps://doi.org/10.1371/journal.pone.0040029openalex-snapshot
Probing of Exosites Leads to Novel Inhibitor Scaffolds of HCV NS3/4A Proteinase
inferred← citeshttps://doi.org/10.1371/journal.pone.0226770openalex-snapshot
MESSAR: Automated recommendation of metabolite substructures from tandem mass spectra
inferred← citeshttps://doi.org/10.1371/journal.pone.0338211openalex-snapshot
An evaluation of Roluperidone as a promising repurposing candidate for Alzheimer’s Disease: A Computational Investigation
inferred← citeshttps://doi.org/10.1517/17460441.2010.484460openalex-snapshot
Virtual screening with AutoDock: theory and practice
inferred← citeshttps://doi.org/10.15252/msb.202110767openalex-snapshot
High‐throughput metabolomics predicts drug–target relationships for eukaryotic proteins
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/10.18297/etd/3023openalex-snapshot
Bayesian analytical approaches for metabolomics : a novel method for molecular structure-informed metabolite interaction modeling, a novel diagnostic model for differentiating myocardial infarction type, and approaches for compound identification given mass spectrometry data.
inferred← citeshttps://doi.org/10.18452/15702openalex-snapshot
In silico und in vitro Screening von Proteinliganden zur Apoptoseinduktion
inferred← citeshttps://doi.org/10.18632/oncotarget.20915openalex-snapshot
Virtual screening approach to identifying influenza virus neuraminidase inhibitors using molecular docking combined with machine-learning-based scoring function
inferred← citeshttps://doi.org/10.18745/th.17117openalex-snapshot
Design, Synthesis and Biological Evaluation of Potential Inhibitors of S100P, a Protein implicated in Pancreatic Cancer
inferred← citeshttps://doi.org/10.21203/rs.3.rs-1909128/v1openalex-snapshot
Predicting the Activity of Molecules against SARS-CoV-2 using Machine Learning Techniques and Stacked Generalization
inferred← citeshttps://doi.org/10.2174/1389450116666151102095555openalex-snapshot
Chemical Structure Similarity Search for Ligand-based Virtual Screening: Methods and Computational Resources
inferred← citeshttps://doi.org/10.26434/chemrxiv-2024-fqdtnopenalex-snapshot
PythiaCHEM : a user-friendly machine learning toolkit for chemistry
inferred← citeshttps://doi.org/10.3389/fmolb.2022.1070394openalex-snapshot
KODAMA exploratory analysis in metabolic phenotyping
inferred← citeshttps://doi.org/10.3389/fnint.2018.00054openalex-snapshot
The Varieties of the Psychedelic Experience: A Preliminary Study of the Association Between the Reported Subjective Effects and the Binding Affinity Profiles of Substituted Phenethylamines and Tryptamines
inferred← citeshttps://doi.org/10.3389/fphar.2020.00905openalex-snapshot
Novel Histone Deacetylase Inhibitors and HIV-1 Latency-Reversing Agents Identified by Large-Scale Virtual Screening
inferred← citeshttps://doi.org/10.3389/fphy.2014.00020openalex-snapshot
Statistical analysis of protein ensembles
inferred← citeshttps://doi.org/10.3389/fphys.2018.00151openalex-snapshot
Exploration of the Anti-Inflammatory Drug Space Through Network Pharmacology: Applications for Drug Repurposing
inferred← citeshttps://doi.org/10.3390/antibiotics12010100openalex-snapshot
Wide-Scope Target and Suspect Screening of Antibiotics in Effluent Wastewater from Wastewater Treatment Plants in Europe
inferred← citeshttps://doi.org/10.3390/biom8020024openalex-snapshot
Pharmaceutical Machine Learning: Virtual High-Throughput Screens Identifying Promising and Economical Small Molecule Inhibitors of Complement Factor C1s
inferred← citeshttps://doi.org/10.3390/ijerph9072479openalex-snapshot
Using Bioinformatic Approaches to Identify Pathways Targeted by Human Leukemogens
inferred← citeshttps://doi.org/10.3390/ijms22073413openalex-snapshot
5-O-methylcneorumchromone K Exerts Antinociceptive Effects in Mice via Interaction with GABAA Receptors
inferred← citeshttps://doi.org/10.3390/ijms22169067openalex-snapshot
Paradoxical Pro-angiogenic Effect of Low-Dose Ellipticine Identified by In Silico Drug Repurposing
inferred← citeshttps://doi.org/10.3390/math10091543openalex-snapshot
Computer-Aided Methods for Molecular Classification
inferred← citeshttps://doi.org/10.3390/molecules23113036openalex-snapshot
Virtual Screening, Biological Evaluation, and 3D-QSAR Studies of New HIV-1 Entry Inhibitors That Function via the CD4 Primary Receptor
inferred← citeshttps://doi.org/10.3390/molecules25174016openalex-snapshot
Targeting the Initiator Protease of the Classical Pathway of Complement Using Fragment-Based Drug Discovery
inferred← citeshttps://doi.org/10.3390/molecules26010128openalex-snapshot
Improved Deep Learning Based Method for Molecular Similarity Searching Using Stack of Deep Belief Networks
inferred← citeshttps://doi.org/10.3390/polym17111522openalex-snapshot
Cheminformatics Approaches to the Analysis of Additives for Sustainable Polymeric Materials
inferred← citeshttps://doi.org/10.3390/scipharm88010002openalex-snapshot
Multiple Virtual Screening Strategies for the Discovery of Novel Compounds Active Against Dengue Virus: A Hit Identification Study
inferred← citeshttps://doi.org/10.3390/vaccines10081253openalex-snapshot
Development of Cross-Reactive Antibodies for the Identification and Treatment of Synthetic Cannabinoid Receptor Agonist Toxicity
inferred← citeshttps://doi.org/10.35537/10915/2353openalex-snapshot
Screening virtual basado en topología molecular: una nueva metodología en el descubrimiento de agentes anticonvulsivos
inferred← citeshttps://doi.org/10.3844/ajbbsp.2006.119.128openalex-snapshot
On Application of Carhart Atom Pairs to Predict Anticonvulsant Activity
inferred← citeshttps://doi.org/10.4049/jimmunol.1601932openalex-snapshot
Identification of C3b-Binding Small-Molecule Complement Inhibitors Using Cheminformatics
inferred← citeshttps://doi.org/10.5936/csbj.201302002openalex-snapshot
FUSING SIMILARITY RANKINGS IN LIGAND-BASED VIRTUAL SCREENING
inferred← citeshttps://doi.org/10.5936/csbj.201302009openalex-snapshot
METHODS FOR SIMILARITY-BASED VIRTUAL SCREENING
inferred← citeshttps://doi.org/10.6026/97320630003189openalex-snapshot
Pre-docking filter for protein and ligand 3D structures
inferred← citeshttps://doi.org/10.6026/97320630006262openalex-snapshot
Computer aided screening of inhibitors to 5-a reductase type 2 for prostate cancer
inferred← citeshttps://doi.org/10.6026/97320630006356openalex-snapshot
Identification of membrane associated drug targets in Borrelia burgdorferi ZS7- subtractive genomics approach
inferred← citeshttps://doi.org/10.6084/m9.figshare.26732899openalex-snapshot
Additional file 1 of Beyond target chemicals: updating the NORMAN prioritisation scheme to support the EU chemicals strategy with semi-quantitative suspect/non-target screening data
inferred← citeshttps://doi.org/10.6084/m9.figshare.26732902openalex-snapshot
Additional file 2 of Beyond target chemicals: updating the NORMAN prioritisation scheme to support the EU chemicals strategy with semi-quantitative suspect/non-target screening data
inferred← citeshttps://doi.org/10.7554/elife.01120openalex-snapshot
Expanding the olfactory code by in silico decoding of odor-receptor chemical space
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.