On the public citation graph

Exploring Polypharmacology Using a ROCS-Based Target Fishing Approach

0 signed · 126 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 See whether every reference in this work resolves to a known work and none has been retracted — and get a dated CiteStamped badge you can embed.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/10.1002/1097-0134(20010501)43:2<217::aid-prot1032>3.0.co;2-gopenalex-snapshot
Ligand-protein inverse docking and its potential use in the computer search of protein targets of a small molecule
inferredcites →https://doi.org/10.1002/mds.20471openalex-snapshot
Rimantadine in Parkinson's disease patients experiencing peripheral adverse effects from amantadine: Report of a case series
inferredcites →https://doi.org/10.1002/minf.200900081openalex-snapshot
Structure‐Based Approaches to Target Fishing and Ligand Profiling
inferredcites →https://doi.org/10.1002/prot.22571openalex-snapshot
Modeling G protein‐coupled receptors for structure‐based drug discovery using low‐frequency normal modes for refinement of homology models: Application to H3 antagonists
inferredcites →https://doi.org/10.1007/s10822-009-9302-3openalex-snapshot
Computation of 3D queries for ROCS based virtual screens
inferredcites →https://doi.org/10.1007/s11030-006-9041-5openalex-snapshot
Cheminformatics analysis and learning in a data pipelining environment
inferredcites →https://doi.org/10.1016/0006-2952(83)90284-8openalex-snapshot
Fluoxetine and two other serotonin uptake inhibitors without affinity for neuronal receptors
inferredcites →https://doi.org/10.1016/j.bmcl.2005.02.006openalex-snapshot
Molecular-modeling based design, synthesis, and activity of substituted piperidines as γ-secretase inhibitors
inferredcites →https://doi.org/10.1016/j.ddtec.2006.12.008openalex-snapshot
In silico target fishing: Predicting biological targets from chemical structure
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.2010.06.006openalex-snapshot
Drug profiling: knowing where it hits
inferredcites →https://doi.org/10.1016/j.ejphar.2005.05.010openalex-snapshot
Propranolol inhibits the human ether-a-go-go-related gene potassium channels
inferredcites →https://doi.org/10.1016/j.tips.2005.01.003openalex-snapshot
Predicting drug–hERG channel interactions that cause acquired long QT syndrome
inferredcites →https://doi.org/10.1016/s0014-2999(99)00310-6openalex-snapshot
Anticholinergic effects of desloratadine, the major metabolite of loratadine, in rabbit and guinea-pig iris smooth muscle
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/ci034231bopenalex-snapshot
Comparison of Fingerprint-Based Methods for Virtual Screening Using Multiple Bioactive Reference Structures
inferredcites →https://doi.org/10.1021/ci060003gopenalex-snapshot
Prediction of Biological Targets for Compounds Using Multiple-Category Bayesian Models Trained on Chemogenomics Databases
inferredcites →https://doi.org/10.1021/ci600300kopenalex-snapshot
Ligand-Based Approach to In Silico Pharmacology: Nuclear Receptor Profiling
inferredcites →https://doi.org/10.1021/ci800386vopenalex-snapshot
Hybrid Structure-Based Virtual Screening Protocol for the Identification of Novel BACE1 Inhibitors
inferredcites →https://doi.org/10.1021/jm00394a028openalex-snapshot
2-Phenylpyrroles as conformationally restricted benzamide analogs. A new class of potential antipsychotics. 1
inferredcites →https://doi.org/10.1021/jm0208875openalex-snapshot
Toward a Pharmacophore for Drugs Inducing the Long QT Syndrome: Insights from a CoMFA Study of HERG K+ Channel Blockers
inferredcites →https://doi.org/10.1021/jm030912mopenalex-snapshot
Unexpected Nanomolar Inhibition of Carbonic Anhydrase by COX-2-Selective Celecoxib: New Pharmacological Opportunities Due to Related Binding Site Recognition
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/jm051139topenalex-snapshot
Robust Ligand-Based Modeling of the Biological Targets of Known Drugs
inferredcites →https://doi.org/10.1021/jm0608356openalex-snapshot
Benchmarking Sets for Molecular Docking
inferredcites →https://doi.org/10.1021/jm060902wopenalex-snapshot
Bridging Chemical and Biological Space: “Target Fishing” Using 2D and 3D Molecular Descriptors
inferredcites →https://doi.org/10.1021/jm8010993openalex-snapshot
Dual Inhibitors of Phosphodiesterase-4 and Serotonin Reuptake
inferredcites →https://doi.org/10.1038/nature03197openalex-snapshot
Virtual screening of chemical libraries
inferredcites →https://doi.org/10.1038/nature08506openalex-snapshot
Predicting new molecular targets for known drugs
inferredcites →https://doi.org/10.1038/nbt1284openalex-snapshot
Relating protein pharmacology by ligand chemistry
inferredcites →https://doi.org/10.1038/nchembio.118openalex-snapshot
Network pharmacology: the next paradigm in drug discovery
inferredcites →https://doi.org/10.1038/nrd1468openalex-snapshot
Drug repositioning: identifying and developing new uses for existing drugs
inferredcites →https://doi.org/10.1038/nrd1470openalex-snapshot
Can the pharmaceutical industry reduce attrition rates?
inferredcites →https://doi.org/10.1038/nrd2132openalex-snapshot
Drugs, their targets and the nature and number of drug targets
inferredcites →https://doi.org/10.1038/nrd2199openalex-snapshot
How many drug targets are there?
inferredcites →https://doi.org/10.1038/nrd2265openalex-snapshot
High-throughput electronic biology: mining information for drug discovery
inferredcites →https://doi.org/10.1093/nar/gkl114openalex-snapshot
TarFisDock: a web server for identifying drug targets with docking approach
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/gkp312openalex-snapshot
SePreSA: a server for the prediction of populations susceptible to serious adverse drug reactions implementing the methodology of a chemical–protein interactome
inferredcites →https://doi.org/10.1093/nar/gkp852openalex-snapshot
BioDrugScreen: a computational drug design resource for ranking molecules docked to the human proteome
inferredcites →https://doi.org/10.1093/nar/gkp896openalex-snapshot
KEGG for representation and analysis of molecular networks involving diseases and drugs
inferredcites →https://doi.org/10.1186/1471-2377-9-s1-s1openalex-snapshot
ADDME – Avoiding Drug Development Mistakes Early: central nervous system drug discovery perspective
inferredcites →https://doi.org/10.2174/092986708785132843openalex-snapshot
Enhancing Drug Discovery Through In Silico Screening: Strategies to Increase True Positives Retrieval Rates
inferredcites →https://doi.org/10.2174/138161205774414510openalex-snapshot
Why Drugs Fail - A Study on Side Effects in New Chemical Entities
inferredcites →https://doi.org/10.2174/138620708785739952openalex-snapshot
A Ligand-Based Approach to Mining the Chemogenomic Space of Drugs

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.bmc301openalex-snapshot
Docking, Scoring, and Virtual Screening in Drug Discovery
inferred← citeshttps://doi.org/10.1002/9783527655984.ch11openalex-snapshot
Data Mining Using Ligand Profiling and Target Fishing
inferred← citeshttps://doi.org/10.1002/9783527818242.ch10openalex-snapshot
Computational Approaches for Target Inference
inferred← citeshttps://doi.org/10.1002/cjoc.202000018openalex-snapshot
RhodiumIII/ SilverI Relay Catalyzed C—H Aminomethylation with Imine Equivalents and Lewis Acid Catalyzed [4+2] Cycloaddition of Indoles with Triarylhexahydrotriazine†
inferred← citeshttps://doi.org/10.1002/minf.201300041openalex-snapshot
Progress in the Visualization and Mining of Chemical and Target Spaces
inferred← citeshttps://doi.org/10.1002/wcms.1504openalex-snapshot
Current advances in ligand‐based target prediction
inferred← citeshttps://doi.org/10.1007/978-1-4939-8630-9_13openalex-snapshot
Exploring Polypharmacology in Drug Design
inferred← citeshttps://doi.org/10.1007/978-1-4939-8891-4_15openalex-snapshot
Web-Based Tools for Polypharmacology Prediction
inferred← citeshttps://doi.org/10.1007/978-3-031-04998-9_18openalex-snapshot
General Strategies for Rational Design and Discovery of Multitarget Drugs
inferred← citeshttps://doi.org/10.1007/978-981-16-9232-1_2openalex-snapshot
Polypharmacology: New Paradigms in Drug Development
inferred← citeshttps://doi.org/10.1007/s11030-015-9648-5openalex-snapshot
Integrating sampling techniques and inverse virtual screening: toward the discovery of artificial peptide-based receptors for ligands
inferred← citeshttps://doi.org/10.1007/s40203-024-00194-4openalex-snapshot
In-silico screening of phytomolecules against multiple targets for wound management
inferred← citeshttps://doi.org/10.1016/b978-0-12-816125-8.00015-8openalex-snapshot
Application of In Silico Drug Repurposing in Infectious Diseases
inferred← citeshttps://doi.org/10.1016/b978-0-12-822312-3.00005-9openalex-snapshot
Multi-Target Drugs as Master Keys to Complex Diseases: Inverse Docking Strategies and Opportunities
inferred← citeshttps://doi.org/10.1016/b978-0-323-95120-3.00001-4openalex-snapshot
Computational approaches for drug-metabolizing enzymes: Concepts and challenges
inferred← citeshttps://doi.org/10.1016/j.addr.2019.05.001openalex-snapshot
The significance of artificial intelligence in drug delivery system design
inferred← citeshttps://doi.org/10.1016/j.bmcl.2015.08.040openalex-snapshot
Performance evaluation of structure based and ligand based virtual screening methods on ten selected anti-cancer targets
inferred← citeshttps://doi.org/10.1016/j.bpc.2024.107357openalex-snapshot
ROC-guided virtual screening, molecular dynamics simulation, and bioactivity validation assessment Z195914464 as a 3CL Mpro inhibitor
inferred← citeshttps://doi.org/10.1016/j.cbi.2022.110239openalex-snapshot
Multi-target-based polypharmacology prediction (mTPP): An approach using virtual screening and machine learning for multi-target drug discovery
inferred← citeshttps://doi.org/10.1016/j.comtox.2021.100162openalex-snapshot
ToxProfiler: Toxicity-target profiler based on chemical similarity
inferred← citeshttps://doi.org/10.1016/j.comtox.2022.100238openalex-snapshot
Reverse molecular docking and deep-learning to make predictions of receptor activity for neurotoxicology
inferred← citeshttps://doi.org/10.1016/j.drudis.2015.12.007openalex-snapshot
In silico methods to address polypharmacology: current status, applications and future perspectives
inferred← citeshttps://doi.org/10.1016/j.drudis.2024.104046openalex-snapshot
Toward structure–multiple activity relationships (SMARts) using computational approaches: A polypharmacological perspective
inferred← citeshttps://doi.org/10.1016/j.ejmech.2015.04.017openalex-snapshot
Prospective performance evaluation of selected common virtual screening tools. Case study: Cyclooxygenase (COX) 1 and 2
inferred← citeshttps://doi.org/10.1016/j.phrs.2015.08.018openalex-snapshot
Multiple binding sites in the nicotinic acetylcholine receptors: An opportunity for polypharmacolgy
inferred← citeshttps://doi.org/10.1016/j.phrs.2021.106055openalex-snapshot
Polypharmacology: The science of multi-targeting molecules
inferred← citeshttps://doi.org/10.1016/j.steroids.2018.10.002openalex-snapshot
Steroids-specific target library for steroids target prediction
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00089openalex-snapshot
Mapping Ligand-Shape Space for Protein–Ligand Systems: Distinguishing Key-in-Lock and Hand-in-Glove Proteins
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c00685openalex-snapshot
CODD-Pred: A Web Server for Efficient Target Identification and Bioactivity Prediction of Small Molecules
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00690openalex-snapshot
Enhancing the Enrichment of Pharmacophore-Based Target Prediction for the Polypharmacological Profiles of Drugs
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00118openalex-snapshot
Prediction of Protein Pairs Sharing Common Active Ligands Using Protein Sequence, Structure, and Ligand Similarity
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00227openalex-snapshot
Structure-Based Kinase Profiling To Understand the Polypharmacological Behavior of Therapeutic Molecules
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00524openalex-snapshot
Polypharmacology Browser PPB2: Target Prediction Combining Nearest Neighbors with Machine Learning
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00832openalex-snapshot
Advances and Challenges in Computational Target Prediction
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00862openalex-snapshot
In Silico Exploration of the Molecular Mechanism of Cassane Diterpenoids on Anti-inflammatory and Immunomodulatory Activity
inferred← citeshttps://doi.org/10.1021/acschembio.5b00337openalex-snapshot
Hit Recycling: Discovery of a Potent Carbonic Anhydrase Inhibitor by in Silico Target Fishing
inferred← citeshttps://doi.org/10.1021/acschembio.6b00253openalex-snapshot
3D Chemical Similarity Networks for Structure-Based Target Prediction and Scaffold Hopping
inferred← citeshttps://doi.org/10.1021/acsomega.0c01829openalex-snapshot
Design, Synthesis, and Biological Evaluation of Novel 7H-[1,2,4]Triazolo[3,4-b][1,3,4]thiadiazine Inhibitors as Antitumor Agents
inferred← citeshttps://doi.org/10.1021/acsomega.3c01583openalex-snapshot
Using a Graph Convolutional Neural Network Model to Identify Bile Salt Export Pump Inhibitors
inferred← citeshttps://doi.org/10.1021/ci3004489openalex-snapshot
Virtual Affinity Fingerprints for Target Fishing: A New Application of Drug Profile Matching
inferred← citeshttps://doi.org/10.1021/ci300535xopenalex-snapshot
Visualization and Virtual Screening of the Chemical Universe Database GDB-17
inferred← citeshttps://doi.org/10.1021/ci400114fopenalex-snapshot
Discovery and Design of Tricyclic Scaffolds as Protein Kinase CK2 (CK2) Inhibitors through a Combination of Shape-Based Virtual Screening and Structure-Based Molecular Modification
inferred← citeshttps://doi.org/10.1021/ci400620fopenalex-snapshot
Screen3D: A Novel Fully Flexible High-Throughput Shape-Similarity Search Method
inferred← citeshttps://doi.org/10.1021/ci4006723openalex-snapshot
GES Polypharmacology Fingerprints: A Novel Approach for Drug Repositioning
inferred← citeshttps://doi.org/10.1021/ci500130eopenalex-snapshot
Facing the Challenges of Structure-Based Target Prediction by Inverse Virtual Screening
inferred← citeshttps://doi.org/10.1021/jm401564ropenalex-snapshot
Discovery of Innovative Therapeutics: Today’s Realities and Tomorrow’s Vision. 2. Pharma’s Challenges and Their Commitment to Innovation
inferred← citeshttps://doi.org/10.1038/s41598-017-13343-xopenalex-snapshot
Unveiling some FDA-approved drugs as inhibitors of the store-operated Ca2+ entry pathway
inferred← citeshttps://doi.org/10.1038/srep19004openalex-snapshot
CPUY201112, a novel synthetic small-molecule compound and inhibitor of heat shock protein Hsp90, induces p53-mediated apoptosis in MCF-7 cells
inferred← citeshttps://doi.org/10.1039/c5ra11896dopenalex-snapshot
Identification of novel JMJD2A inhibitor scaffold using shape and electrostatic similarity search combined with docking method and MM-GBSA approach
inferred← citeshttps://doi.org/10.1039/c5ra14469hopenalex-snapshot
Reaching beyond HIV/HCV: nelfinavir as a potential starting point for broad-spectrum protease inhibitors against dengue and chikungunya virus
inferred← citeshttps://doi.org/10.1039/c5tx00009bopenalex-snapshot
Identifying potential protein targets for toluene using a molecular similarity search, in silico docking and in vitro validation
inferred← citeshttps://doi.org/10.1039/c6ra04776aopenalex-snapshot
Betulinic acid acetate, an antiproliferative natural product, suppresses client proteins of heat shock protein pathways through a CDC37-binding mechanism
inferred← citeshttps://doi.org/10.1051/medsci/20153103017openalex-snapshot
Les chimiothèques ciblant les interactions protéine-protéine
inferred← citeshttps://doi.org/10.1080/17460441.2018.1413089openalex-snapshot
Improving the efficacy-safety balance of polypharmacology in multi-target drug discovery
inferred← citeshttps://doi.org/10.1101/2020.04.01.019166openalex-snapshot
Computational target fishing by mining transcriptional data using a novel Siamese spectral-based graph convolutional network
inferred← citeshttps://doi.org/10.1111/bph.12294openalex-snapshot
Comparison of ultra‐fast 2 D and 3 D ligand and target descriptors for side effect prediction and network analysis in polypharmacology
inferred← citeshttps://doi.org/10.1186/1752-0509-7-63openalex-snapshot
Bridging the gap between gene expression and metabolic phenotype via kinetic models
inferred← citeshttps://doi.org/10.1186/1758-2946-5-s1-p6openalex-snapshot
PREDator - a new structure-based approach for cross-reactivity predictions
inferred← citeshttps://doi.org/10.1186/1758-2946-6-33openalex-snapshot
In Silicotarget fishing: addressing a “Big Data” problem by ligand-based similarity rankings with data fusion
inferred← citeshttps://doi.org/10.1186/s13065-019-0568-9openalex-snapshot
Three new compounds with nitric oxide inhibitory activity from Tirpitzia sinensis, an ethnomedicinal plant from Southwest China
inferred← citeshttps://doi.org/10.1186/s13321-017-0199-xopenalex-snapshot
The polypharmacology browser: a web-based multi-fingerprint target prediction tool using ChEMBL bioactivity data
inferred← citeshttps://doi.org/10.1186/s13321-017-0208-0openalex-snapshot
The comparison of automated clustering algorithms for resampling representative conformer ensembles with RMSD matrix
inferred← citeshttps://doi.org/10.1208/s12248-017-0092-6openalex-snapshot
Large-Scale Prediction of Drug-Target Interaction: a Data-Centric Review
inferred← citeshttps://doi.org/10.1371/journal.pcbi.1004153openalex-snapshot
Large-Scale Chemical Similarity Networks for Target Profiling of Compounds Identified in Cell-Based Chemical Screens
inferred← citeshttps://doi.org/10.1371/journal.pone.0171433openalex-snapshot
The scoring bias in reverse docking and the score normalization strategy to improve success rate of target fishing
inferred← citeshttps://doi.org/10.1517/17460441.2015.1082543openalex-snapshot
Using quantitative systems pharmacology for novel drug discovery
inferred← citeshttps://doi.org/10.1586/ecp.12.74openalex-snapshot
Polypharmacology: drug discovery for the future
inferred← citeshttps://doi.org/10.2174/15680266113139990028openalex-snapshot
Recent Trends and Future Prospects in Computational GPCR Drug Discovery: From Virtual Screening to Polypharmacology
inferred← citeshttps://doi.org/10.26434/chemrxiv.6895646openalex-snapshot
The Polypharmacology Browser PPB2: Target Prediction Combining Nearest Neighbors with Machine Learning
inferred← citeshttps://doi.org/10.3389/fchem.2016.00015openalex-snapshot
How Reliable Are Ligand-Centric Methods for Target Fishing?
inferred← citeshttps://doi.org/10.3389/fchem.2018.00315openalex-snapshot
Advances in the Development of Shape Similarity Methods and Their Application in Drug Discovery
inferred← citeshttps://doi.org/10.3389/fphar.2025.1574540openalex-snapshot
Enhancing the confidence of potential targets enriched by similarity-centric models: the crucial role of the similarity threshold
inferred← citeshttps://doi.org/10.3390/ijms24119583openalex-snapshot
New Insights on the Activity and Selectivity of MAO-B Inhibitors through In Silico Methods
inferred← citeshttps://doi.org/10.4155/9781909453012openalex-snapshot
In Silico Drug Discovery and Design
inferred← citeshttps://doi.org/10.4155/ebo.13.417openalex-snapshot
Computational methods for drug target profiling and polypharmacology
inferred← citeshttps://doi.org/10.4155/fmc-2017-0124openalex-snapshot
The Potential Role of In Silico Approaches to Identify Novel Bioactive Molecules from Natural Resources
inferred← citeshttps://doi.org/10.4155/fmc.13.202openalex-snapshot
Predictive in silico Off-Target Profiling in Drug Discovery
inferred← citeshttps://doi.org/10.4155/fmc.14.57openalex-snapshot
Focused Chemical Libraries – Design and Enrichment: An Example of Protein–Protein Interaction Chemical Space
inferred← citeshttps://doi.org/10.5772/intechopen.83082openalex-snapshot
Drug Repurposing - Hypothesis, Molecular Aspects and Therapeutic Applications
inferred← citeshttps://doi.org/10.5772/intechopen.93344openalex-snapshot
Drug Repurposing in Dermatology: Molecular Biology and Omics Approach
inferred← citeshttps://doi.org/10.70675/f0567b86z4fdfz4cc8zb716z49ec4d7b8548openalex-snapshot
Développements HPC pour une nouvelle méthode de docking inverse : applications aux protéines matricielles.
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.