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Current advances in ligand‐based target prediction
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Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1001/archinte.159.16.1893openalex-snapshot
Colesevelam Hydrochloride (Cholestagel)
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Using the KEGG Database Resource
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Ligand-protein inverse docking and its potential use in the computer search of protein targets of a small molecule
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Proteochemometrics: A Tool for Modeling the Molecular Interaction Space
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A Planning Strategy for Diversity‐Oriented Synthesis
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Target Identification for Small Bioactive Molecules: Finding the Needle in the Haystack
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Revealing the Macromolecular Targets of Fragment‐Like Natural Products
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Towards the Next Generation of Computational Chemogenomics Tools
inferredcites →https://doi.org/10.1002/minf.201400009openalex-snapshot
Computational Prediction of DrugTarget Interactions Using Chemical, Biological, and Network Features
inferredcites →https://doi.org/10.1002/pmic.201600212openalex-snapshot
Target identification with quantitative activity based protein profiling (ABPP)
inferredcites →https://doi.org/10.1002/wcms.1183openalex-snapshot
Machine learning methods in chemoinformatics
inferredcites →https://doi.org/10.1007/978-1-4939-6613-4_13openalex-snapshot
Molecular Similarity Concepts for Informatics Applications
inferredcites →https://doi.org/10.1007/978-1-4939-8891-4_15openalex-snapshot
Web-Based Tools for Polypharmacology Prediction
inferredcites →https://doi.org/10.1007/978-1-4939-8891-4_16openalex-snapshot
In Silico Target Prediction for Small Molecules
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/s10822-015-9860-5openalex-snapshot
Activity, assay and target data curation and quality in the ChEMBL database
inferredcites →https://doi.org/10.1007/s10822-016-9915-2openalex-snapshot
TargetNet: a web service for predicting potential drug–target interaction profiling via multi-target SAR models
inferredcites →https://doi.org/10.1016/0091-3057(91)90603-yopenalex-snapshot
Preclinical pharmacology of ropinirole (SK&F 101468-A) a novel dopamine D2 agonist
inferredcites →https://doi.org/10.1016/j.aca.2012.09.021openalex-snapshot
Large-scale prediction of drug–target interactions using protein sequences and drug topological structures
inferredcites →https://doi.org/10.1016/j.aca.2013.07.003openalex-snapshot
Large-scale prediction of human kinase–inhibitor interactions using protein sequences and molecular topological structures
inferredcites →https://doi.org/10.1016/j.bioorg.2017.06.009openalex-snapshot
Target identification, lead optimization and antitumor evaluation of some new 1,2,4-triazines as c-Met kinase inhibitors
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Steady-state pharmacokinetic properties of a 24-hour prolonged-release formulation of ropinirole: Results of two randomized studies in patients with Parkinson's disease
inferredcites →https://doi.org/10.1016/j.ddtec.2004.08.009openalex-snapshot
Fishing for targets: novel approaches using small molecule baits
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.2009.07.001openalex-snapshot
Revealing promiscuous drug–target interactions by chemical proteomics
inferredcites →https://doi.org/10.1016/j.drudis.2014.10.012openalex-snapshot
Machine-learning approaches in drug discovery: methods and applications
inferredcites →https://doi.org/10.1016/j.drudis.2015.12.007openalex-snapshot
In silico methods to address polypharmacology: current status, applications and future perspectives
inferredcites →https://doi.org/10.1016/j.drudis.2018.01.039openalex-snapshot
The rise of deep learning in drug discovery
inferredcites →https://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
inferredcites →https://doi.org/10.1016/j.trecan.2016.02.007openalex-snapshot
Melanoma, Viagra, and PDE5 Inhibitors: Proliferation and Metastasis
inferredcites →https://doi.org/10.1016/j.ymeth.2014.08.005openalex-snapshot
Molecular fingerprint similarity search in virtual screening
inferredcites →https://doi.org/10.1016/j.ymeth.2014.09.006openalex-snapshot
Tools for in silico target fishing
inferredcites →https://doi.org/10.1016/s0097-8485(01)00094-8openalex-snapshot
Drug design by machine learning: support vector machines for pharmaceutical data analysis
inferredcites →https://doi.org/10.1016/s0304-4165(00)00187-2openalex-snapshot
Development of proteo-chemometrics: a novel technology for the analysis of drug-receptor interactions
inferredcites →https://doi.org/10.1021/acs.jcim.5b00559openalex-snapshot
ZINC 15 – Ligand Discovery for Everyone
inferredcites →https://doi.org/10.1021/acs.jcim.5b00690openalex-snapshot
Enhancing the Enrichment of Pharmacophore-Based Target Prediction for the Polypharmacological Profiles of Drugs
inferredcites →https://doi.org/10.1021/acs.jcim.6b00067openalex-snapshot
OCEAN: Optimized Cross rEActivity estimatioN
inferredcites →https://doi.org/10.1021/acs.jcim.6b00174openalex-snapshot
SwissSimilarity: A Web Tool for Low to Ultra High Throughput Ligand-Based Virtual Screening
inferredcites →https://doi.org/10.1021/acs.jcim.8b00524openalex-snapshot
Polypharmacology Browser PPB2: Target Prediction Combining Nearest Neighbors with Machine Learning
inferredcites →https://doi.org/10.1021/acs.jcim.8b00698openalex-snapshot
A New Approach for Drug Target and Bioactivity Prediction: The Multifingerprint Similarity Search Algorithm (MuSSeL)
inferredcites →https://doi.org/10.1021/acs.jcim.8b00832openalex-snapshot
Advances and Challenges in Computational Target Prediction
inferredcites →https://doi.org/10.1021/acs.jcim.9b00489openalex-snapshot
STarFish: A Stacked Ensemble Target Fishing Approach and its Application to Natural Products
inferredcites →https://doi.org/10.1021/acs.jcim.9b00717openalex-snapshot
DStruBTarget: Integrating Binding Affinity with Structure Similarity for Ligand-Binding Protein Prediction
inferredcites →https://doi.org/10.1021/acs.jproteome.6b00618openalex-snapshot
Deep-Learning-Based Drug–Target Interaction Prediction
inferredcites →https://doi.org/10.1021/cb100294vopenalex-snapshot
Identification of Direct Protein Targets of Small Molecules
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/ci049885eopenalex-snapshot
LigandScout: 3-D Pharmacophores Derived from Protein-Bound Ligands and Their Use as Virtual Screening Filters
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/ci1003174openalex-snapshot
ReverseScreen3D: A Structure-Based Ligand Matching Method To Identify Protein Targets
inferredcites →https://doi.org/10.1021/ci2003544openalex-snapshot
Exploring Polypharmacology Using a ROCS-Based Target Fishing Approach
inferredcites →https://doi.org/10.1021/ci300435jopenalex-snapshot
In Silico Target Predictions: Defining a Benchmarking Data Set and Comparison of Performance of the Multiclass Naïve Bayes and Parzen-Rosenblatt Window
inferredcites →https://doi.org/10.1021/ci400127qopenalex-snapshot
PyDPI: Freely Available Python Package for Chemoinformatics, Bioinformatics, and Chemogenomics Studies
inferredcites →https://doi.org/10.1021/ci7004753openalex-snapshot
Predictive Activity Profiling of Drugs by Topological-Fragment-Spectra-Based Support Vector Machines
inferredcites →https://doi.org/10.1021/ci8000259openalex-snapshot
Quantifying the Relationships among Drug Classes
inferredcites →https://doi.org/10.1021/ci800079xopenalex-snapshot
Ligand-Target Prediction Using Winnow and Naive Bayesian Algorithms and the Implications of Overall Performance Statistics
inferredcites →https://doi.org/10.1021/ci8004379openalex-snapshot
Influence Relevance Voting: An Accurate And Interpretable Virtual High Throughput Screening Method
inferredcites →https://doi.org/10.1021/ci9000376openalex-snapshot
Target Fishing for Chemical Compounds Using Target-Ligand Activity Data and Ranking Based Methods
inferredcites →https://doi.org/10.1021/jm0303195openalex-snapshot
Classification of Kinase Inhibitors Using a Bayesian Model
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/jm060902wopenalex-snapshot
Bridging Chemical and Biological Space: “Target Fishing” Using 2D and 3D Molecular Descriptors
inferredcites →https://doi.org/10.1021/jm200139jopenalex-snapshot
SHAFTS: A Hybrid Approach for 3D Molecular Similarity Calculation. 2. Prospective Case Study in the Discovery of Diverse p90 Ribosomal S6 Protein Kinase 2 Inhibitors To Suppress Cell Migration
inferredcites →https://doi.org/10.1021/jm9700575openalex-snapshot
New Chemical Descriptors Relevant for the Design of Biologically Active Peptides. A Multivariate Characterization of 87 Amino Acids
inferredcites →https://doi.org/10.1021/np068054vopenalex-snapshot
Natural Products as Sources of New Drugs over the Last 25 Years
inferredcites →https://doi.org/10.1038/nature08506openalex-snapshot
Predicting new molecular targets for known drugs
inferredcites →https://doi.org/10.1038/nature11159openalex-snapshot
Large-scale prediction and testing of drug activity on side-effect targets
inferredcites →https://doi.org/10.1038/nbt1284openalex-snapshot
Relating protein pharmacology by ligand chemistry
inferredcites →https://doi.org/10.1038/nchem.2095openalex-snapshot
Revealing the macromolecular targets of complex natural products
inferredcites →https://doi.org/10.1038/nchembio.2007.17openalex-snapshot
High-throughput screening assays for the identification of chemical probes
inferredcites →https://doi.org/10.1038/nchembio.216openalex-snapshot
Target profiling of small molecules by chemical proteomics
inferredcites →https://doi.org/10.1038/nrd1468openalex-snapshot
Drug repositioning: identifying and developing new uses for existing drugs
inferredcites →https://doi.org/10.1038/nrd2410openalex-snapshot
Target deconvolution strategies in drug discovery
inferredcites →https://doi.org/10.1038/nrd4366openalex-snapshot
Phenotypic screening in cancer drug discovery — past, present and future
inferredcites →https://doi.org/10.1038/s41598-017-04264-wopenalex-snapshot
Predicting the Reliability of Drug-target Interaction Predictions with Maximum Coverage of Target Space
inferredcites →https://doi.org/10.1038/srep01445openalex-snapshot
CancerDR: Cancer Drug Resistance Database
inferredcites →https://doi.org/10.1039/c0md00165aopenalex-snapshot
Proteochemometric modeling as a tool to design selective compounds and for extrapolating to novel targets
inferredcites →https://doi.org/10.1039/c2mb25110hopenalex-snapshot
Prediction of chemical–protein interactions: multitarget-QSAR versus computational chemogenomic methods
inferredcites →https://doi.org/10.1039/c8sc00148kopenalex-snapshot
Large-scale comparison of machine learning methods for drug target prediction on ChEMBL
inferredcites →https://doi.org/10.1056/nejmoa013128openalex-snapshot
Memantine in Moderate-to-Severe Alzheimer's Disease
inferredcites →https://doi.org/10.1073/pnas.1204524109openalex-snapshot
Identifying mechanism-of-action targets for drugs and probes
inferredcites →https://doi.org/10.1073/pnas.1320001111openalex-snapshot
Identifying the macromolecular targets of de novo-designed chemical entities through self-organizing map consensus
inferredcites →https://doi.org/10.1093/bib/bbx125openalex-snapshot
Web-based drug repurposing tools: a survey
inferredcites →https://doi.org/10.1093/bib/bbz026openalex-snapshot
Validation strategies for target prediction methods
inferredcites →https://doi.org/10.1093/bib/bbz150openalex-snapshot
BioMedR: an R/CRAN package for integrated data analysis pipeline in biomedical study
inferredcites →https://doi.org/10.1093/bioinformatics/bti295openalex-snapshot
SuperDrug: a conformational drug database
inferredcites →https://doi.org/10.1093/bioinformatics/btl155openalex-snapshot
Query Chem: a Google-powered web search combining text and chemical structures
inferredcites →https://doi.org/10.1093/bioinformatics/btn409openalex-snapshot
Protein-ligand interaction prediction: an improved chemogenomics approach
inferredcites →https://doi.org/10.1093/bioinformatics/btt072openalex-snapshot
propy: a tool to generate various modes of Chou’s PseAAC
inferredcites →https://doi.org/10.1093/bioinformatics/btt270openalex-snapshot
ChemMapper: a versatile web server for exploring pharmacology and chemical structure association based on molecular 3D similarity method
inferredcites →https://doi.org/10.1093/bioinformatics/btt303openalex-snapshot
HitPick: a web server for hit identification and target prediction of chemical screenings
inferredcites →https://doi.org/10.1093/bioinformatics/btt540openalex-snapshot
Shaping the interaction landscape of bioactive molecules
inferredcites →https://doi.org/10.1093/bioinformatics/btu624openalex-snapshot
Rcpi: R/Bioconductor package to generate various descriptors of proteins, compounds and their interactions
inferredcites →https://doi.org/10.1093/bioinformatics/btu626openalex-snapshot
PDB-wide collection of binding data: current status of the PDBbind database
inferredcites →https://doi.org/10.1093/bioinformatics/btv042openalex-snapshot
protr/ProtrWeb: R package and web server for generating various numerical representation schemes of protein sequences
inferredcites →https://doi.org/10.1093/bioinformatics/btv099openalex-snapshot
TarPred: a web application for predicting therapeutic and side effect targets of chemical compounds
inferredcites →https://doi.org/10.1093/bioinformatics/btw244openalex-snapshot
DrugE-Rank: improving drug–target interaction prediction of new candidate drugs or targets by ensemble learning to rank
inferredcites →https://doi.org/10.1093/bioinformatics/bty759openalex-snapshot
HitPickV2: a web server to predict targets of chemical compounds
inferredcites →https://doi.org/10.1093/database/bav123openalex-snapshot
ChemProt-3.0: a global chemical biology diseases mapping
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/gkl999openalex-snapshot
BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities
inferredcites →https://doi.org/10.1093/nar/gkm862openalex-snapshot
SuperTarget and Matador: resources for exploring drug-target relationships
inferredcites →https://doi.org/10.1093/nar/gkp965openalex-snapshot
An overview of the PubChem BioAssay resource
inferredcites →https://doi.org/10.1093/nar/gkq1037openalex-snapshot
PROMISCUOUS: a database for network-based drug-repositioning
inferredcites →https://doi.org/10.1093/nar/gkq300openalex-snapshot
PharmMapper server: a web server for potential drug target identification using pharmacophore mapping approach
inferredcites →https://doi.org/10.1093/nar/gkr284openalex-snapshot
Update of PROFEAT: a web server for computing structural and physicochemical features of proteins and peptides from amino acid sequence
inferredcites →https://doi.org/10.1093/nar/gks496openalex-snapshot
idTarget: a web server for identifying protein targets of small chemical molecules with robust scoring functions and a divide-and-conquer docking approach
inferredcites →https://doi.org/10.1093/nar/gku293openalex-snapshot
SwissTargetPrediction: a web server for target prediction of bioactive small molecules
inferredcites →https://doi.org/10.1093/nar/gku477openalex-snapshot
SuperPred: update on drug classification and target prediction
inferredcites →https://doi.org/10.1093/nar/gkv1030openalex-snapshot
canSAR: an updated cancer research and drug discovery knowledgebase
inferredcites →https://doi.org/10.1093/nar/gkv1072openalex-snapshot
BindingDB in 2015: A public database for medicinal chemistry, computational chemistry and systems pharmacology
inferredcites →https://doi.org/10.1093/nar/gkv1277openalex-snapshot
STITCH 5: augmenting protein–chemical interaction networks with tissue and affinity data
inferredcites →https://doi.org/10.1093/nar/gkw1055openalex-snapshot
Open Targets: a platform for therapeutic target identification and validation
inferredcites →https://doi.org/10.1093/nar/gkw1092openalex-snapshot
KEGG: new perspectives on genomes, pathways, diseases and drugs
inferredcites →https://doi.org/10.1093/nar/gkw993openalex-snapshot
DrugCentral: online drug compendium
inferredcites →https://doi.org/10.1093/nar/gkx1037openalex-snapshot
DrugBank 5.0: a major update to the DrugBank database for 2018
inferredcites →https://doi.org/10.1093/nar/gkx1076openalex-snapshot
Therapeutic target database update 2018: enriched resource for facilitating bench-to-clinic research of targeted therapeutics
inferredcites →https://doi.org/10.1093/nar/gkz382openalex-snapshot
SwissTargetPrediction: updated data and new features for efficient prediction of protein targets of small molecules
inferredcites →https://doi.org/10.1097/00004714-199502000-00008openalex-snapshot
Buprenorphine Treatment of Refractory Depression
inferredcites →https://doi.org/10.1107/s0907444998009378openalex-snapshot
Protein Data Bank (PDB): Database of Three-Dimensional Structural Information of Biological Macromolecules
inferredcites →https://doi.org/10.1111/cbdd.13516openalex-snapshot
MolTarPred: A web tool for comprehensive target prediction with reliability estimation
inferredcites →https://doi.org/10.1126/science.1168243openalex-snapshot
Drug Discovery and Natural Products: End of an Era or an Endless Frontier?
inferredcites →https://doi.org/10.1126/scitranslmed.3001862openalex-snapshot
The NCGC Pharmaceutical Collection: A Comprehensive Resource of Clinically Approved Drugs Enabling Repurposing and Chemical Genomics
inferredcites →https://doi.org/10.1177/107385840000600408openalex-snapshot
The Multiplicity of Serotonin Receptors: Uselessly Diverse Molecules or an Embarrassment of Riches?
inferredcites →https://doi.org/10.1186/1471-2105-11-316openalex-snapshot
A novel chemogenomics analysis of G protein-coupled receptors (GPCRs) and their ligands: a potential strategy for receptor de-orphanization
inferredcites →https://doi.org/10.1186/1471-2105-9-363openalex-snapshot
Virtual screening of GPCRs: An in silico chemogenomics approach
inferredcites →https://doi.org/10.1186/1758-2946-5-42openalex-snapshot
Benchmarking of protein descriptor sets in proteochemometric modeling (part 2): modeling performance of 13 amino acid descriptor sets
inferredcites →https://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
inferredcites →https://doi.org/10.1186/1758-2946-6-35openalex-snapshot
Proteochemometric modeling in a Bayesian framework
inferredcites →https://doi.org/10.1186/s12859-017-1586-zopenalex-snapshot
MOST: most-similar ligand based approach to target prediction
inferredcites →https://doi.org/10.1186/s12859-017-1960-xopenalex-snapshot
Utilizing random Forest QSAR models with optimized parameters for target identification and its application to target-fishing server
inferredcites →https://doi.org/10.1186/s13321-015-0110-6openalex-snapshot
Accurate and efficient target prediction using a potency-sensitive influence-relevance voter
inferredcites →https://doi.org/10.1186/s13321-016-0130-xopenalex-snapshot
Improving chemical similarity ensemble approach in target prediction
inferredcites →https://doi.org/10.1186/s13321-016-0146-2openalex-snapshot
BioTriangle: a web-accessible platform for generating various molecular representations for chemicals, proteins, DNAs/RNAs and their interactions
inferredcites →https://doi.org/10.1186/s13321-017-0199-xopenalex-snapshot
The polypharmacology browser: a web-based multi-fingerprint target prediction tool using ChEMBL bioactivity data
inferredcites →https://doi.org/10.1186/s13321-018-0270-2openalex-snapshot
PyBioMed: a python library for various molecular representations of chemicals, proteins and DNAs and their interactions
inferredcites →https://doi.org/10.1208/s12248-012-9449-zopenalex-snapshot
TargetHunter: An In Silico Target Identification Tool for Predicting Therapeutic Potential of Small Organic Molecules Based on Chemogenomic Database
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ChemIDplus-Super Source for Chemical and Drug Information
inferredcites →https://doi.org/10.1371/journal.pcbi.1004153openalex-snapshot
Large-Scale Chemical Similarity Networks for Target Profiling of Compounds Identified in Cell-Based Chemical Screens
inferredcites →https://doi.org/10.1371/journal.pone.0037608openalex-snapshot
A Systematic Prediction of Multiple Drug-Target Interactions from Chemical, Genomic, and Pharmacological Data
inferredcites →https://doi.org/10.1371/journal.pone.0057680openalex-snapshot
Genome-Scale Screening of Drug-Target Associations Relevant to Ki Using a Chemogenomics Approach
inferredcites →https://doi.org/10.1371/journal.pone.0121492openalex-snapshot
Mycobacterial Dihydrofolate Reductase Inhibitors Identified Using Chemogenomic Methods and In Vitro Validation
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An overview of molecular fingerprint similarity search in virtual screening
inferredcites →https://doi.org/10.1517/17460441.2016.1146250openalex-snapshot
Use of machine learning approaches for novel drug discovery
inferredcites →https://doi.org/10.2174/138620707780126705openalex-snapshot
Target Specific Compound Identification Using a Support Vector Machine
inferredcites →https://doi.org/10.2174/1568026614666140929124445openalex-snapshot
Structure-Based Virtual Screening for Drug Discovery: Principles, Applications and Recent Advances
inferredcites →https://doi.org/10.2174/1568026615666150506144814openalex-snapshot
Multi-Target QSAR Approaches for Modeling Protein Inhibitors. Simultaneous Prediction of Activities Against Biomacromolecules Present in Gram-Negative Bacteria
inferredcites →https://doi.org/10.3389/fchem.2016.00015openalex-snapshot
How Reliable Are Ligand-Centric Methods for Target Fishing?
inferredcites →https://doi.org/10.3389/fchem.2018.00138openalex-snapshot
Reverse Screening Methods to Search for the Protein Targets of Chemopreventive Compounds
inferredcites →https://doi.org/10.3762/bjoc.12.267openalex-snapshot
Computational methods in drug discovery
inferredcites →https://doi.org/10.4155/fmc.09.11openalex-snapshot
Self-Organizing Molecular Fingerprints: A Ligand-Based View on Drug-Like Chemical Space and Off-Target Prediction
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Target identification by structure-based computational approaches: Recent advances and perspectives
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Modulation of ABCB1 by Erinacerin S: Binding dynamics and transmembrane helix remodeling
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Exploring natural products potential: A similarity-based target prediction tool for natural products
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Deep learning in target prediction and drug repositioning: Recent advances and challenges
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Disruptions in bioactivity driven by dose: a challenge for drug discovery
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Advanced AI and ML frameworks for transforming drug discovery and optimization: With innovative insights in polypharmacology, drug repurposing, combination therapy and nanomedicine
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In silico and in vitro evidence on the anti-diabetic effect of grandidentatin from Salix acmophylla Boiss
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Quantitative Polypharmacology Profiling Based on a Multifingerprint Similarity Predictive Approach
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Systematic Improvement of the Performance of Machine Learning Scoring Functions by Incorporating Features of Protein-Bound Water Molecules
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Water Network-Augmented Two-State Model for Protein–Ligand Binding Affinity Prediction
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Polypharmacology Browser PPB3: A Web-Based Deep Learning Tool for Target Prediction Using ChEMBL Data
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Matched Molecular Pair Analysis in Drug Discovery: Methods and Recent Applications
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PepScaf: Harnessing Machine Learning with In Vitro Selection toward De Novo Macrocyclic Peptides against IL-17C/IL-17RE Interaction
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5c02652openalex-snapshot
COMET: A Machine-Learning Framework Integrating Ligand-Based and Target-Based Algorithms for Elucidating Drug Targets
inferred← citeshttps://doi.org/10.1021/acsptsci.5c00317openalex-snapshot
Screening for Antileukemia Agents in FMS-like Tyrosine Kinase 3 (FLT3)-Mutated Acute Myeloid Leukemia Cells
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Pinostrobin, a fingerroot compound, regulates miR-181b-5p and induces acute leukemic cell apoptosis
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Virtual screening: hope, hype, and the fine line in between
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TSEDTA: a transformer-based neural network with SMILES transformer and ESM2 embeddings for drug-target binding affinity prediction
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PanScreen: A Comprehensive Approach to Off-Target Liability Assessment
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DILPA-DTA: A Dilated-Convolution Interaction and Laplacian Position-Aware Method for Predicting Drug-Target Binding Affinity
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TB-IECS: an accurate machine learning-based scoring function for virtual screening
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Prediction of compound-target interaction using several artificial intelligence algorithms and comparison with a consensus-based strategy
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Study on the Mechanism of the Combination of Methotrexate and Leflunomide in the Treatment of Rheumatoid Arthritis Based on Network Pharmacology, Molecular Docking, and in vitro Experimental Verification
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In vivo and In silico Hepatoprotective Activity of Elaeocarpus serratus
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Currently Available Strategies for Target Identification of Bioactive Natural Products
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Accurate Receptor-Ligand Binding Free Energies from Fast QM Conformational Chemical Space Sampling
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In Silico Identification of Multi-Target Ligands for Neurodegenerative Disorders
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Exploring Recent Updates on Molecular Docking: Types, Method, Application, Limitation & Future Prospects
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Additional file 1 of TB-IECS: an accurate machine learning-based scoring function for virtual screening
inferred← citeshttps://doi.org/10.6084/m9.figshare.26690003openalex-snapshot
Additional file 1 of Prediction of compound-target interaction using several artificial intelligence algorithms and comparison with a consensus-based strategy
inferred← citeshttps://doi.org/10.6084/m9.figshare.26690006openalex-snapshot
Additional file 2 of Prediction of compound-target interaction using several artificial intelligence algorithms and comparison with a consensus-based strategy
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