On the public citation graph
Prediction of Biological Targets for Compounds Using Multiple-Category Bayesian Models Trained on Chemogenomics Databases
0 signed · 365 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known work and none has been retracted — and get a dated CiteStamped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)1521-3773(19991004)38:19<2894::aid-anie2894>3.0.co;2-fopenalex-snapshot
“Scaffold-Hopping” by Topological Pharmacophore Search: A Contribution to Virtual Screening
inferredcites →https://doi.org/10.1002/(sici)1521-3773(19991004)38:19<2896::aid-anie2896>3.0.co;2-3openalex-snapshot
Cascade Reactions in Quantitative Solid-State Syntheses
inferredcites →https://doi.org/10.1002/3527603743.ch9openalex-snapshot
WOMBAT: World of Molecular Bioactivity
inferredcites →https://doi.org/10.1016/j.jhep.2004.09.011openalex-snapshot
The selective cyclooxygenase-2 inhibitor celecoxib modulates the formation of vasoconstrictor eicosanoids and activates PPARγ. Influence of albumin
inferredcites →https://doi.org/10.1016/j.vph.2005.05.003openalex-snapshot
Metamizol acts as an ATP sensitive potassium channel opener to inhibit the contracting response induced by angiotensin II but not to norepinephrine in rat thoracic aorta smooth muscle
inferredcites →https://doi.org/10.1016/s0959-437x(99)80006-9openalex-snapshot
Histone acetylases and deacetylases in cell proliferation
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/c160017a019openalex-snapshot
A Connectivity Code for Use in Describing Chemical Structures.
inferredcites →https://doi.org/10.1021/ci025569topenalex-snapshot
Similarity Metrics for Ligands Reflecting the Similarity of the Target Proteins
inferredcites →https://doi.org/10.1021/ci030004yopenalex-snapshot
Finding Multiactivity Substructures by Mining Databases of Drug-Like Compounds
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/ci050374hopenalex-snapshot
Enrichment of High-Throughput Screening Data with Increasing Levels of Noise Using Support Vector Machines, Recursive Partitioning, and Laplacian-Modified Naive Bayesian Classifiers
inferredcites →https://doi.org/10.1021/ja035413popenalex-snapshot
Chemical Genomic Profiling of Biological Networks Using Graph Theory and Combinations of Small Molecule Perturbations
inferredcites →https://doi.org/10.1021/jm049611iopenalex-snapshot
Molecular Surface Point Environments for Virtual Screening and the Elucidation of Binding Patterns (MOLPRINT 3D)
inferredcites →https://doi.org/10.1021/jm049654zopenalex-snapshot
A 3D Similarity Method for Scaffold Hopping from Known Drugs or Natural Ligands to New Chemotypes
inferredcites →https://doi.org/10.1021/jm9602928openalex-snapshot
The Properties of Known Drugs. 1. Molecular Frameworks
inferredcites →https://doi.org/10.1038/35038557openalex-snapshot
Chemical genetics: ligand-based discovery of gene function
inferredcites →https://doi.org/10.1038/nature03196openalex-snapshot
Exploring biology with small organic molecules
inferredcites →https://doi.org/10.1038/nbt963openalex-snapshot
Chemical suppression of a genetic mutation in a zebrafish model of aortic coarctation
inferredcites →https://doi.org/10.1038/nrg1317openalex-snapshot
Chemogenomics: an emerging strategy for rapid target and drug discovery
inferredcites →https://doi.org/10.1038/sj.bjp.0705751openalex-snapshot
Tachykinin NK2 receptor antagonists for the treatment of irritable bowel syndrome
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/10.1073/pnas.96.8.4592openalex-snapshot
A synthetic inhibitor of histone deacetylase, MS-27-275, with marked in vivo antitumor activity against human tumors
inferredcites →https://doi.org/10.1080/10629360108033242openalex-snapshot
Top 200 Medicines: Can New Actions be Discovered Through Computer-aided Prediction?
inferredcites →https://doi.org/10.1093/bioinformatics/16.8.747openalex-snapshot
PASS: prediction of activity spectra for biologically active substances
inferredcites →https://doi.org/10.1126/science.1065323openalex-snapshot
Lysophospholipids--Receptor Revelations
inferredcites →https://doi.org/10.1136/gut.52.10.1457openalex-snapshot
Neutral endopeptidase (EC 3.4.24.11) downregulates the onset of intestinal inflammation in the nematode infected mouse
inferredcites →https://doi.org/10.1161/01.cir.0000156466.02908.edopenalex-snapshot
Aliskiren, a Novel Orally Effective Renin Inhibitor, Provides Dose-Dependent Antihypertensive Efficacy and Placebo-Like Tolerability in Hypertensive Patients
inferredcites →https://doi.org/10.1177/1087057103260590openalex-snapshot
Enrichment of Extremely Noisy High-Throughput Screening Data Using a Naïve Bayes Classifier
inferredcites →https://doi.org/10.1177/1087057104272660openalex-snapshot
Post-High-Throughput Screening Analysis: An Empirical Compound Prioritization Scheme
inferredcites →https://doi.org/10.1177/1087057105281365openalex-snapshot
Using Extended-Connectivity Fingerprints with Laplacian-Modified Bayesian Analysis in High-Throughput Screening Follow-Up
inferredcites →https://doi.org/10.2165/00003495-200565160-00002openalex-snapshot
Biologic Therapy for Inflammatory Bowel Disease
inferredcites →https://doi.org/10.2174/0929867013373787openalex-snapshot
Histone Deacetylase: A Target for Antiproliferative and Antiprotozoal Agents
inferredcites →https://doi.org/10.2174/0929867043365099openalex-snapshot
Trichostatin A - like Hydroxamate Histone Deacetylase Inhibitors as Therapeutic Agents: Toxicological Point of View
inferredcites →https://doi.org/10.7164/antibiotics.53.179openalex-snapshot
Trichostatin D, a New Inducer of Phenotypic Reversion in Transformed Cells.
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.bmc137openalex-snapshot
Chemogenomics: Systematization of Drug Discovery
inferred← citeshttps://doi.org/10.1002/9780470567623.ch4openalex-snapshot
Data Mining Approaches for Compound Selection and Iterative Screening
inferred← citeshttps://doi.org/10.1002/9780470567623.ch6openalex-snapshot
Chemogenomics‐Based Design of GPCR‐Targeted Libraries Using Data Mining Techniques
inferred← citeshttps://doi.org/10.1002/9781118098141.ch2openalex-snapshot
Screening for Safety‐Relevant Off‐Target Activities
inferred← citeshttps://doi.org/10.1002/9781118131411.ch2openalex-snapshot
Bridging Chemical and Biological Data: Implications for Pharmaceutical Drug Discovery
inferred← citeshttps://doi.org/10.1002/9781118131411.ch5openalex-snapshot
Molecular Descriptors for Biological Systems
inferred← citeshttps://doi.org/10.1002/9781118742785.ch11openalex-snapshot
DEVELOPMENT AND APPLICATIONS OF GLOBAL ADMET MODELS
inferred← citeshttps://doi.org/10.1002/9781118742785.ch7openalex-snapshot
CHEMOMETRIC APPLICATIONS OF NAÏVE BAYESIAN MODELS IN DRUG DISCOVERY
inferred← citeshttps://doi.org/10.1002/9781394182862.ch17openalex-snapshot
Predicting Polypharmacology with Web‐Based Tools
inferred← citeshttps://doi.org/10.1002/9783527619375.ch13bopenalex-snapshot
WOMBAT and WOMBAT‐PK: Bioactivity Databases for Lead and Drug Discovery
inferred← citeshttps://doi.org/10.1002/9783527627448.ch13openalex-snapshot
Knowledge‐Based and Computational Approaches to In Vitro Safety Pharmacology
inferred← citeshttps://doi.org/10.1002/9783527645121.ch8openalex-snapshot
Statistical Methods for Predicting Compound Recovery Rates for Ligand‐Based Virtual Screening and Assessing the Probability of Activity
inferred← citeshttps://doi.org/10.1002/9783527655984.ch06openalex-snapshot
The Role of Data Mining in the Identification of Bioactive Compounds via High‐Throughput Screening
inferred← citeshttps://doi.org/10.1002/9783527665143.ch10openalex-snapshot
Feature Point Pharmacophores (FEPOPS)
inferred← citeshttps://doi.org/10.1002/9783527673643.ch02openalex-snapshot
In Silico Prediction of Drug Side Effects
inferred← citeshttps://doi.org/10.1002/9783527677016.ch12openalex-snapshot
De NovoDesign of Ligands against Multitarget Profiles
inferred← citeshttps://doi.org/10.1002/9783527677016.ch13openalex-snapshot
Construction of Drug‐Like Compounds by Markov Chains
inferred← citeshttps://doi.org/10.1002/9783527677016.ch4openalex-snapshot
Structure‐BasedDe NovoDrug Design
inferred← citeshttps://doi.org/10.1002/9783527806539.ch6bopenalex-snapshot
Bridging Information on Drugs, Targets, and Diseases
inferred← citeshttps://doi.org/10.1002/9783527840748.ch13openalex-snapshot
Reliability and Applicability Assessment for Machine Learning Models
inferred← citeshttps://doi.org/10.1002/aic.18359openalex-snapshot
A novel strategy of coupling artificial intelligence with chemical fingerprinting to predict drug phase behaviors in complex systems
inferred← citeshttps://doi.org/10.1002/ange.200604125openalex-snapshot
Suche nach Wirkstoff‐Grundgerüsten mit 3D‐Pharmakophorhypothesen und Ensembles neuronaler Netze
inferred← citeshttps://doi.org/10.1002/anie.200604125openalex-snapshot
Searching for Drug Scaffolds with 3D Pharmacophores and Neural Network Ensembles
inferred← citeshttps://doi.org/10.1002/cbdv.202200875openalex-snapshot
Ligand‐Guided Investigation of a Series of Formamidine‐Based Thiuram Disulfides as Potential Dual‐Inhibitors of COX‐1and COX‐2
inferred← citeshttps://doi.org/10.1002/chin.200630224openalex-snapshot
Prediction of Biological Targets for Compounds Using Multiple‐Category Bayesian Models Trained on Chemogenomics Databases.
inferred← citeshttps://doi.org/10.1002/cmdc.200700026openalex-snapshot
Analysis of Pharmacology Data and the Prediction of Adverse Drug Reactions and Off‐Target Effects from Chemical Structure
inferred← citeshttps://doi.org/10.1002/cmdc.200700036openalex-snapshot
Modeling Promiscuity Based on in vitro Safety Pharmacology Profiling Data
inferred← citeshttps://doi.org/10.1002/cmdc.200800290openalex-snapshot
Similarity‐Based Virtual Screening with a Bayesian Inference Network
inferred← citeshttps://doi.org/10.1002/ddr.21669openalex-snapshot
A comprehensive review of computational techniques for the prediction of drug side effects
inferred← citeshttps://doi.org/10.1002/jcc.21292openalex-snapshot
Unified QSAR & network‐based computational chemistry approach to antimicrobials. II. Multiple distance and triadic census analysis of antiparasitic drugs complex networks
inferred← citeshttps://doi.org/10.1002/med.21764openalex-snapshot
Artificial intelligence and machine learning‐aided drug discovery in central nervous system diseases: State‐of‐the‐arts and future directions
inferred← citeshttps://doi.org/10.1002/minf.200900081openalex-snapshot
Structure‐Based Approaches to Target Fishing and Ligand Profiling
inferred← citeshttps://doi.org/10.1002/minf.201200002openalex-snapshot
Large‐Scale QSAR in Target Prediction and Phenotypic HTS Assessment
inferred← citeshttps://doi.org/10.1002/minf.201300054openalex-snapshot
Towards the Next Generation of Computational Chemogenomics Tools
inferred← citeshttps://doi.org/10.1002/minf.201300102openalex-snapshot
Extensions to In Silico Bioactivity Predictions Using Pathway Annotations and Differential Pharmacology Analysis: Application to Xenopus laevis Phenotypic Readouts
inferred← citeshttps://doi.org/10.1002/minf.201600013openalex-snapshot
Quantitative Structure‐activity Relationship (QSAR) Models for Docking Score Correction
inferred← citeshttps://doi.org/10.1002/minf.201700050openalex-snapshot
Metabolomic Studies of Indonesian Jamu Medicines: Prediction of Jamu Efficacy and Identification of Important Metabolites
inferred← citeshttps://doi.org/10.1002/pro.490openalex-snapshot
A lead discovery strategy driven by a comprehensive analysis of proteases in the peptide substrate space
inferred← citeshttps://doi.org/10.1002/qsar.200610097openalex-snapshot
Similarity Metrics and Descriptor Spaces – Which Combinations to Choose?
inferred← citeshttps://doi.org/10.1002/sam.10036openalex-snapshot
SPREAD—exploiting chemical features that cause differential activity behavior
inferred← citeshttps://doi.org/10.1002/sam.10046openalex-snapshot
Chemogenomics: Looking at biology through the lens of chemistry
inferred← citeshttps://doi.org/10.1002/wcms.1504openalex-snapshot
Current advances in ligand‐based target prediction
inferred← citeshttps://doi.org/10.1002/wsbm.1337openalex-snapshot
In silico methods for drug repurposing and pharmacology
inferred← citeshttps://doi.org/10.1007/128_2011_182openalex-snapshot
Fragment-Based Approaches and Computer-Aided Drug Discovery
inferred← citeshttps://doi.org/10.1007/7653_2018_6openalex-snapshot
Cheminformatics Approaches to Study Drug Polypharmacology
inferred← citeshttps://doi.org/10.1007/978-0-387-30440-3_135openalex-snapshot
Drug Design with Machine Learning
inferred← citeshttps://doi.org/10.1007/978-1-0716-1787-8_16openalex-snapshot
Artificial Intelligence, Machine Learning, and Deep Learning in Real-Life Drug Design Cases
inferred← citeshttps://doi.org/10.1007/978-1-4419-6045-0openalex-snapshot
Managing and Mining Graph Data
inferred← citeshttps://doi.org/10.1007/978-1-4419-6045-0_19openalex-snapshot
Trends in Chemical Graph Data Mining
inferred← citeshttps://doi.org/10.1007/978-1-4419-6045-0_2openalex-snapshot
Graph Data Management and Mining: A Survey of Algorithms and Applications
inferred← citeshttps://doi.org/10.1007/978-1-4939-3609-0_15openalex-snapshot
A Systems Biology Approach for Identifying Hepatotoxicant Groups Based on Similarity in Mechanisms of Action and Chemical Structure
inferred← citeshttps://doi.org/10.1007/978-1-4939-7154-1_30openalex-snapshot
Informatics Approaches for Predicting, Understanding, and Testing Cancer Drug Combinations
inferred← citeshttps://doi.org/10.1007/978-1-4939-8891-4_15openalex-snapshot
Web-Based Tools for Polypharmacology Prediction
inferred← citeshttps://doi.org/10.1007/978-1-4939-8891-4_16openalex-snapshot
In Silico Target Prediction for Small Molecules
inferred← citeshttps://doi.org/10.1007/978-1-60761-274-2_8openalex-snapshot
Off-Target Networks Derived from Ligand Set Similarity
inferred← citeshttps://doi.org/10.1007/978-1-60761-274-2_9openalex-snapshot
Chemogenomic Analysis of Safety Profiling Data
inferred← citeshttps://doi.org/10.1007/978-1-60761-839-3_7openalex-snapshot
Bayesian Methods in Virtual Screening and Chemical Biology
inferred← citeshttps://doi.org/10.1007/978-3-031-53082-1_4openalex-snapshot
Revolutionizing Drug Discovery: Unleashing AI’s Potential in Pharmaceutical Innovation
inferred← citeshttps://doi.org/10.1007/978-3-031-79456-8openalex-snapshot
Semantic Breakthrough in Drug Discovery
inferred← citeshttps://doi.org/10.1007/978-3-642-29250-7_2openalex-snapshot
Nanomaterials for Biosensors and Implantable Biodevices
inferred← citeshttps://doi.org/10.1007/978-94-017-9245-5_14openalex-snapshot
Exploring the Ligand-Protein Networks in Traditional Chinese Medicine: Current Databases, Methods and Applications
inferred← citeshttps://doi.org/10.1007/978-981-99-9462-5_10openalex-snapshot
Systems Approach for Identifying Drug Targets by Computational Approaches
inferred← citeshttps://doi.org/10.1007/s00204-010-0577-xopenalex-snapshot
Towards a unifying, systems biology understanding of large-scale cellular death and destruction caused by poorly liganded iron: Parkinson’s, Huntington’s, Alzheimer’s, prions, bactericides, chemical toxicology and others as examples
inferred← citeshttps://doi.org/10.1007/s00894-008-0349-1openalex-snapshot
kNNsim: k-Nearest neighbors similarity with genetic algorithm features optimization enhances the prediction of activity classes for small molecules
inferred← citeshttps://doi.org/10.1007/s10822-008-9192-9openalex-snapshot
Utilizing high throughput screening data for predictive toxicology models: protocols and application to MLSCN assays
inferred← citeshttps://doi.org/10.1007/s10822-010-9361-5openalex-snapshot
Successful identification of key chemical structure modifications that lead to improved ADME profiles
inferred← citeshttps://doi.org/10.1007/s10822-021-00392-8openalex-snapshot
Fine-tuning of a generative neural network for designing multi-target compounds
inferred← citeshttps://doi.org/10.1007/s11030-014-9545-3openalex-snapshot
LBVS: an online platform for ligand-based virtual screening using publicly accessible databases
inferred← citeshttps://doi.org/10.1007/s11030-021-10292-6openalex-snapshot
ABCpred: a webserver for the discovery of acetyl- and butyryl-cholinesterase inhibitors
inferred← citeshttps://doi.org/10.1016/b978-0-12-800634-4.00019-6openalex-snapshot
In Silico Chemogenomics Knowledgebase and Computational System Neuropharmacology Approach for Cannabinoid Drug Research
inferred← citeshttps://doi.org/10.1016/b978-0-12-816125-8.00019-5openalex-snapshot
In Silico Modeling of FDA-Approved Drugs for Discovery of Anti-Cancer Agents: A Drug-Repurposing Approach
inferred← citeshttps://doi.org/10.1016/b978-0-12-816125-8.00024-9openalex-snapshot
In Silico Databases and Tools for Drug Repurposing
inferred← citeshttps://doi.org/10.1016/b978-0-443-15280-1.00020-0openalex-snapshot
Repurposing of phytocompounds-derived novel bioactive compounds possessing promising anticancer and cancer therapeutic efficacy through molecular docking, MD simulation, and drug-likeness/ADMET studies
inferred← citeshttps://doi.org/10.1016/b978-1-60805-979-9.50009-3openalex-snapshot
Data Quality Assurance and Statistical Analysis of High Throughput Screenings for Drug Discovery
inferred← citeshttps://doi.org/10.1016/bs.apha.2025.01.003openalex-snapshot
Identifying novel drug targets with computational precision
inferred← citeshttps://doi.org/10.1016/bs.armc.2017.08.009openalex-snapshot
Chemical Biology in Drug Discovery
inferred← citeshttps://doi.org/10.1016/j.ailsci.2024.100100openalex-snapshot
Machine learning proteochemometric models for Cereblon glue activity predictions
inferred← citeshttps://doi.org/10.1016/j.cbpa.2006.06.022openalex-snapshot
Streamlining lead discovery by aligning in silico and high-throughput screening
inferred← citeshttps://doi.org/10.1016/j.cbpa.2008.01.044openalex-snapshot
Computational analysis of ligand relationships within target families
inferred← citeshttps://doi.org/10.1016/j.cbpa.2008.03.015openalex-snapshot
Coverage and bias in chemical library design
inferred← citeshttps://doi.org/10.1016/j.chembiol.2016.05.016openalex-snapshot
Evidence-Based and Quantitative Prioritization of Tool Compounds in Phenotypic Drug Discovery
inferred← citeshttps://doi.org/10.1016/j.chembiol.2016.08.011openalex-snapshot
Systematic Identification of Pharmacological Targets from Small-Molecule Phenotypic Screens
inferred← citeshttps://doi.org/10.1016/j.chembiol.2021.02.015openalex-snapshot
High-content phenotypic and pathway profiling to advance drug discovery in diseases of unmet need
inferred← citeshttps://doi.org/10.1016/j.chembiol.2022.04.006openalex-snapshot
Integrated genomics and chemical biology herald an era of sophisticated antibacterial discovery, from defining essential genes to target elucidation
inferred← citeshttps://doi.org/10.1016/j.csbj.2016.04.004openalex-snapshot
Computational approaches in target identification and drug discovery
inferred← citeshttps://doi.org/10.1016/j.ddtec.2006.12.006openalex-snapshot
Focused chemistry from annotated libraries
inferred← citeshttps://doi.org/10.1016/j.ddtec.2006.12.008openalex-snapshot
In silico target fishing: Predicting biological targets from chemical structure
inferred← citeshttps://doi.org/10.1016/j.drudis.2008.03.022openalex-snapshot
Bayesian versus Frequentist statistical modeling: A debate for hit selection from HTS campaigns
inferred← citeshttps://doi.org/10.1016/j.drudis.2013.02.005openalex-snapshot
Biodiversity of small molecules – a new perspective in screening set selection
inferred← citeshttps://doi.org/10.1016/j.drudis.2014.08.014openalex-snapshot
The Joint European Compound Library: boosting precompetitive research
inferred← citeshttps://doi.org/10.1016/j.drudis.2015.08.001openalex-snapshot
Identifying compound efficacy targets in phenotypic drug discovery
inferred← citeshttps://doi.org/10.1016/j.drudis.2016.09.019openalex-snapshot
Design of efficient computational workflows for in silico drug repurposing
inferred← citeshttps://doi.org/10.1016/j.drudis.2017.09.004openalex-snapshot
CHEMGENIE: integration of chemogenomics data for applications in chemical biology
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.ejmech.2018.04.018openalex-snapshot
Discovery of new erbB4 inhibitors: Repositioning an orphan chemical library by inverse virtual screening
inferred← citeshttps://doi.org/10.1016/j.fct.2017.05.041openalex-snapshot
Computational prediction of immune cell cytotoxicity
inferred← citeshttps://doi.org/10.1016/j.heliyon.2023.e19151openalex-snapshot
Comprehensive survey of target prediction web servers for Traditional Chinese Medicine
inferred← citeshttps://doi.org/10.1016/j.jare.2022.01.009openalex-snapshot
The applications of deep learning algorithms on in silico druggable proteins identification
inferred← citeshttps://doi.org/10.1016/j.jep.2015.07.043openalex-snapshot
Systems pharmacology to decipher the combinational anti-migraine effects of Tianshu formula
inferred← citeshttps://doi.org/10.1016/j.jmgm.2007.02.005openalex-snapshot
Flexible 3D pharmacophores as descriptors of dynamic biological space
inferred← citeshttps://doi.org/10.1016/j.jmgm.2009.10.001openalex-snapshot
PubChem BioAssays as a data source for predictive models
inferred← citeshttps://doi.org/10.1016/j.jmgm.2013.07.005openalex-snapshot
A combined molecular docking-based and pharmacophore-based target prediction strategy with a probabilistic fusion method for target ranking
inferred← citeshttps://doi.org/10.1016/j.jmgm.2016.10.021openalex-snapshot
In silico target prediction for elucidating the mode of action of herbicides including prospective validation
inferred← citeshttps://doi.org/10.1016/j.jmgm.2019.107485openalex-snapshot
A platform for target prediction of phenotypic screening hit molecules
inferred← citeshttps://doi.org/10.1016/j.jprot.2011.05.011openalex-snapshot
From in silico target prediction to multi-target drug design: Current databases, methods and applications
inferred← citeshttps://doi.org/10.1016/j.sbi.2019.02.011openalex-snapshot
Automated discovery of GPCR bioactive ligands
inferred← citeshttps://doi.org/10.1016/j.semcancer.2019.10.019openalex-snapshot
Current progress and future perspectives of polypharmacology : From the view of non-small cell lung cancer
inferred← citeshttps://doi.org/10.1016/j.taap.2008.05.007openalex-snapshot
Toxicological relationships between proteins obtained from protein target predictions of large toxicity databases
inferred← citeshttps://doi.org/10.1016/s0065-7743(06)41029-0openalex-snapshot
Knowledge and Intelligence in Drug Design
inferred← citeshttps://doi.org/10.1016/s1574-1400(08)00002-9openalex-snapshot
Predicting Selectivity and Druggability in Drug Discovery
inferred← citeshttps://doi.org/10.1017/cbo9780511989421.010openalex-snapshot
Clinical trial failures and drug repositioning
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00476openalex-snapshot
Comparison of Scaling Methods to Obtain Calibrated Probabilities of Activity for Protein–Ligand Predictions
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00054openalex-snapshot
Experimental Design Strategy: Weak Reinforcement Leads to Increased Hit Rates and Enhanced Chemical Diversity
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00144openalex-snapshot
Open Source Bayesian Models. 2. Mining a “Big Dataset” To Create and Validate Models with ChEMBL
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.8b00773openalex-snapshot
The Development of Target-Specific Machine Learning Models as Scoring Functions for Docking-Based Target Prediction
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00295openalex-snapshot
QSAR-Co: An Open Source Software for Developing Robust Multitasking or Multitarget Classification-Based QSAR Models
inferred← citeshttps://doi.org/10.1021/acs.molpharmaceut.0c01013openalex-snapshot
Bioactivity Comparison across Multiple Machine Learning Algorithms Using over 5000 Datasets for Drug Discovery
inferred← citeshttps://doi.org/10.1021/acs.molpharmaceut.7b00578openalex-snapshot
Comparison of Deep Learning With Multiple Machine Learning Methods and Metrics Using Diverse Drug Discovery Data Sets
inferred← citeshttps://doi.org/10.1021/acssuschemeng.3c08185openalex-snapshot
Strategy of Coupling Artificial Intelligence with Thermodynamic Mechanism for Predicting Complex Polymer Viscosities
inferred← citeshttps://doi.org/10.1021/ci100503yopenalex-snapshot
Novel Method for Pharmacophore Analysis by Examining the Joint Pharmacophore Space
inferred← citeshttps://doi.org/10.1021/ci200192vopenalex-snapshot
Identifying Compound-Target Associations by Combining Bioactivity Profile Similarity Search and Public Databases Mining
inferred← citeshttps://doi.org/10.1021/ci200203hopenalex-snapshot
Combined Approach Using Ligand Efficiency, Cross-Docking, and Antitarget Hits for Wild-Type and Drug-Resistant Y181C HIV-1 Reverse Transcriptase
inferred← citeshttps://doi.org/10.1021/ci200260topenalex-snapshot
Mining the ChEMBL Database: An Efficient Chemoinformatics Workflow for Assembling an Ion Channel-Focused Screening Library
inferred← citeshttps://doi.org/10.1021/ci2003544openalex-snapshot
Exploring Polypharmacology Using a ROCS-Based Target Fishing Approach
inferred← citeshttps://doi.org/10.1021/ci200446yopenalex-snapshot
Library Enhancement through the Wisdom of Crowds
inferred← citeshttps://doi.org/10.1021/ci2004994openalex-snapshot
Activity-Aware Clustering of High Throughput Screening Data and Elucidation of Orthogonal Structure–Activity Relationships
inferred← citeshttps://doi.org/10.1021/ci200587hopenalex-snapshot
DrugLogit: Logistic Discrimination between Drugs and Nondrugs Including Disease-Specificity by Assigning Probabilities Based on Molecular Properties
inferred← citeshttps://doi.org/10.1021/ci200607fopenalex-snapshot
Dissecting Kinase Profiling Data to Predict Activity and Understand Cross-Reactivity of Kinase Inhibitors
inferred← citeshttps://doi.org/10.1021/ci200615hopenalex-snapshot
Comparison of Random Forest and Pipeline Pilot Naïve Bayes in Prospective QSAR Predictions
inferred← citeshttps://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
inferred← citeshttps://doi.org/10.1021/ci400090topenalex-snapshot
Prediction of Compounds with Closely Related Activity Profiles Using Weighted Support Vector Machine Linear Combinations
inferred← citeshttps://doi.org/10.1021/ci4002712openalex-snapshot
Comparison of Confirmed Inactive and Randomly Selected Compounds as Negative Training Examples in Support Vector Machine-Based Virtual Screening
inferred← citeshttps://doi.org/10.1021/ci4004909openalex-snapshot
Prediction of New Bioactive Molecules using a Bayesian Belief Network
inferred← citeshttps://doi.org/10.1021/ci500092jopenalex-snapshot
Curation and Analysis of Multitargeting Agents for Polypharmacological Modeling
inferred← citeshttps://doi.org/10.1021/ci500410gopenalex-snapshot
Introduction of a Methodology for Visualization and Graphical Interpretation of Bayesian Classification Models
inferred← citeshttps://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?
inferred← citeshttps://doi.org/10.1021/ci6002762openalex-snapshot
Algorithm for Exhaustive and Nonredundant Organic Stereoisomer Generation
inferred← citeshttps://doi.org/10.1021/ci600300kopenalex-snapshot
Ligand-Based Approach to In Silico Pharmacology: Nuclear Receptor Profiling
inferred← citeshttps://doi.org/10.1021/ci6005504openalex-snapshot
Understanding False Positives in Reporter Gene Assays: in Silico Chemogenomics Approaches To Prioritize Cell-Based HTS Data
inferred← citeshttps://doi.org/10.1021/ci700107yopenalex-snapshot
A Large Descriptor Set and a Probabilistic Kernel-Based Classifier Significantly Improve Druglikeness Classification
inferred← citeshttps://doi.org/10.1021/ci7004753openalex-snapshot
Predictive Activity Profiling of Drugs by Topological-Fragment-Spectra-Based Support Vector Machines
inferred← citeshttps://doi.org/10.1021/ci800023xopenalex-snapshot
Ranking Targets in Structure-Based Virtual Screening of Three-Dimensional Protein Libraries: Methods and Problems
inferred← citeshttps://doi.org/10.1021/ci8000259openalex-snapshot
Quantifying the Relationships among Drug Classes
inferred← citeshttps://doi.org/10.1021/ci800079xopenalex-snapshot
Ligand-Target Prediction Using Winnow and Naive Bayesian Algorithms and the Implications of Overall Performance Statistics
inferred← citeshttps://doi.org/10.1021/ci800344popenalex-snapshot
Gaining Insight into Off-Target Mediated Effects of Drug Candidates with a Comprehensive Systems Chemical Biology Analysis
inferred← citeshttps://doi.org/10.1021/ci800447gopenalex-snapshot
Development and Validation of a Novel Protein−Ligand Fingerprint To Mine Chemogenomic Space: Application to G Protein-Coupled Receptors and Their Ligands
inferred← citeshttps://doi.org/10.1021/ci900004aopenalex-snapshot
Ligand Prediction from Protein Sequence and Small Molecule Information Using Support Vector Machines and Fingerprint Descriptors
inferred← citeshttps://doi.org/10.1021/ci9000376openalex-snapshot
Target Fishing for Chemical Compounds Using Target-Ligand Activity Data and Ranking Based Methods
inferred← citeshttps://doi.org/10.1021/ci900072gopenalex-snapshot
Searching Chemical Space with the Bayesian Idea Generator
inferred← citeshttps://doi.org/10.1021/ci900095vopenalex-snapshot
Molecular Formal Concept Analysis for Compound Selectivity Profiling in Biologically Annotated Databases
inferred← citeshttps://doi.org/10.1021/ci9001876openalex-snapshot
PubChem as a Source of Polypharmacology
inferred← citeshttps://doi.org/10.1021/jm060902wopenalex-snapshot
Bridging Chemical and Biological Space: “Target Fishing” Using 2D and 3D Molecular Descriptors
inferred← citeshttps://doi.org/10.1021/jm200666aopenalex-snapshot
Chemical Structural Novelty: On-Targets and Off-Targets
inferred← citeshttps://doi.org/10.1021/jm300671mopenalex-snapshot
Shape-Based Reprofiling of FDA-Approved Drugs for the H1 Histamine Receptor
inferred← citeshttps://doi.org/10.1021/jm701314uopenalex-snapshot
“Virtual Fragment Linking”: An Approach To Identify Potent Binders from Low Affinity Fragment Hits
inferred← citeshttps://doi.org/10.1021/jm801546kopenalex-snapshot
Mapping Adverse Drug Reactions in Chemical Space
inferred← citeshttps://doi.org/10.1021/jm801569zopenalex-snapshot
Integration of Ligand and Structure-Based Virtual Screening for the Identification of the First Dual Targeting Agent for Heat Shock Protein 90 (Hsp90) and Tubulin
inferred← citeshttps://doi.org/10.1021/mp800102copenalex-snapshot
Alignment-Free Prediction of a Drug−Target Complex Network Based on Parameters of Drug Connectivity and Protein Sequence of Receptors
inferred← citeshttps://doi.org/10.1021/mp900163dopenalex-snapshot
Computational Models for Drug Inhibition of the Human Apical Sodium-Dependent Bile Acid Transporter
inferred← citeshttps://doi.org/10.1021/pr8010843openalex-snapshot
Fishing the Target of Antitubercular Compounds: In Silico Target Deconvolution Model Development and Validation
inferred← citeshttps://doi.org/10.1021/pr900107zopenalex-snapshot
Use of Ligand Based Models for Protein Domains To Predict Novel Molecular Targets and Applications To Triage Affinity Chromatography Data
inferred← citeshttps://doi.org/10.1038/aps.2013.153openalex-snapshot
Multi-algorithm and multi-model based drug target prediction and web server
inferred← citeshttps://doi.org/10.1038/nbt1284openalex-snapshot
Relating protein pharmacology by ligand chemistry
inferred← citeshttps://doi.org/10.1038/nchembio.1199openalex-snapshot
Target identification and mechanism of action in chemical biology and drug discovery
inferred← citeshttps://doi.org/10.1038/nchembio.1481openalex-snapshot
Target identification for a Hedgehog pathway inhibitor reveals the receptor GPR39
inferred← citeshttps://doi.org/10.1038/nchembio.188openalex-snapshot
Bioactivity-guided mapping and navigation of chemical space
inferred← citeshttps://doi.org/10.1038/nchembio.2007.53openalex-snapshot
Integrating high-content screening and ligand-target prediction to identify mechanism of action
inferred← citeshttps://doi.org/10.1038/s41598-019-40640-4openalex-snapshot
Use of machine learning to identify novel, behaviorally active antagonists of the insect odorant receptor co-receptor (Orco) subunit
inferred← citeshttps://doi.org/10.1038/s41598-020-80113-7openalex-snapshot
Prediction of pharmacological activities from chemical structures with graph convolutional neural networks
inferred← citeshttps://doi.org/10.1038/s41598-021-93336-zopenalex-snapshot
Identification of anticancer drug target genes using an outside competitive dynamics model on cancer signaling networks
inferred← citeshttps://doi.org/10.1038/s42004-024-01220-4openalex-snapshot
The Goldilocks paradigm: comparing classical machine learning, large language models, and few-shot learning for drug discovery applications
inferred← citeshttps://doi.org/10.1038/sj.bjp.0707305openalex-snapshot
In silico pharmacology for drug discovery: methods for virtual ligand screening and profiling
inferred← citeshttps://doi.org/10.1038/sj.bjp.0707307openalex-snapshot
Chemogenomic approaches to rational drug design
inferred← citeshttps://doi.org/10.1039/9781788018982-00231openalex-snapshot
Machine Learning in Drug Design
inferred← citeshttps://doi.org/10.1039/9781839160721-00083openalex-snapshot
Contemporary Techniques for Target Deconvolution and Mode of Action Elucidation
inferred← citeshttps://doi.org/10.1039/9781839160721-00104openalex-snapshot
Artificial Intelligence as an Enabler for Phenotypic Drug Discovery
inferred← citeshttps://doi.org/10.1039/9781847558879-00001openalex-snapshot
Fragment Descriptors in SAR/QSAR/QSPR Studies, Molecular Similarity Analysis and in Virtual Screening
inferred← citeshttps://doi.org/10.1039/9781847558879-00182openalex-snapshot
Probabilistic Approaches in Activity Prediction
inferred← citeshttps://doi.org/10.1039/9781849734912-00050openalex-snapshot
Chemoinformatic Approaches to Target Identification
inferred← citeshttps://doi.org/10.1039/b609116bopenalex-snapshot
Computer-aided drug design 2005–2007
inferred← citeshttps://doi.org/10.1039/c2md20286gopenalex-snapshot
Experimental validation of in silico target predictions on synergistic protein targets
inferred← citeshttps://doi.org/10.1039/c3mb25438kopenalex-snapshot
Finding the targets of a drug by integration of gene expression data with a protein interaction network
inferred← citeshttps://doi.org/10.1039/c3md00313bopenalex-snapshot
Comparative mode-of-action analysis following manual and automated phenotype detection in Xenopus laevis
inferred← citeshttps://doi.org/10.1073/pnas.1204524109openalex-snapshot
Identifying mechanism-of-action targets for drugs and probes
inferred← citeshttps://doi.org/10.1080/07391102.2023.2208224openalex-snapshot
System-level protein interaction network analysis and molecular dynamics study reveal interaction of ferulic acid with PTGS2 as a natural radioprotector
inferred← citeshttps://doi.org/10.1080/1062936x.2013.773373openalex-snapshot
Drugs, non-drugs, and disease category specificity: organ effects by ligand pharmacology1
inferred← citeshttps://doi.org/10.1080/1062936x.2018.1499125openalex-snapshot
Classification of a Naïve Bayesian Fingerprint model to predict reproductive toxicity$
inferred← citeshttps://doi.org/10.1080/17460441.2024.2376643openalex-snapshot
Polypharmacology prediction: the long road toward comprehensively anticipating small-molecule selectivity to de-risk drug discovery
inferred← citeshttps://doi.org/10.1093/bib/bbad014openalex-snapshot
Comprehensive assessment of nine target prediction web services: which should we choose for target fishing?
inferred← citeshttps://doi.org/10.1093/bib/bbp063openalex-snapshot
Molecular networks for the study of TCM Pharmacology
inferred← citeshttps://doi.org/10.1093/bib/bbr028openalex-snapshot
Mining small-molecule screens to repurpose drugs
inferred← citeshttps://doi.org/10.1093/bib/bbx125openalex-snapshot
Web-based drug repurposing tools: a survey
inferred← citeshttps://doi.org/10.1093/bib/bby004openalex-snapshot
Artificial intelligence in drug combination therapy
inferred← citeshttps://doi.org/10.1093/bib/bbz103openalex-snapshot
Computational/in silico methods in drug target and lead prediction
showing the first 200 of 330 · page through all 330
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.