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Neann Mathai et al.
BRIEFINGS IN BIOINFORMATICS (2020)
DStruBTarget: Integrating Binding Affinity with Structure Similarity for Ligand-Binding Protein Prediction
Cong Fan et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2020)
HitPickV2: a web server to predict targets of chemical compounds
Sabri Hamad et al.
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MolTarPred: A web tool for comprehensive target prediction with reliability estimation
Antonio Peon et al.
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Advances and Challenges in Computational Target Prediction
Dominique Sydow et al.
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Swiss Target Prediction: updated data and new features for efficient prediction of protein targets of small molecules
Antoine Daina et al.
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STarFish: A Stacked Ensemble Target Fishing Approach and its Application to Natural Products
Nicholas T. Cockroft et al.
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A New Approach for Drug Target and Bioactivity Prediction: The Multifingerprint Similarity Search Algorithm (MuSSeL)
Domenico Alberga et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)
Polypharmacology Browser PPB2: Target Prediction Combining Nearest Neighbors with Machine Learning
Mahendra Awale et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)
Web-based drug repurposing tools: a survey
Elizabeth Sam et al.
BRIEFINGS IN BIOINFORMATICS (2019)
Therapeutic target database update 2018: enriched resource for facilitating bench-to-clinic research of targeted therapeutics
Ying Hong Li et al.
NUCLEIC ACIDS RESEARCH (2018)
DrugBank 5.0: a major update to the DrugBank database for 2018
David S. Wishart et al.
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The rise of deep learning in drug discovery
Hongming Chen et al.
DRUG DISCOVERY TODAY (2018)
PyBioMed: a python library for various molecular representations of chemicals, proteins and DNAs and their interactions
Jie Dong et al.
JOURNAL OF CHEMINFORMATICS (2018)
Reverse Screening Methods to Search for the Protein Targets of Chemopreventive Compounds
Hongbin Huang et al.
FRONTIERS IN CHEMISTRY (2018)
Open Targets: a platform for therapeutic target identification and validation
Gautier Koscielny et al.
NUCLEIC ACIDS RESEARCH (2017)
The ChEMBL database in 2017
Anna Gaulton et al.
NUCLEIC ACIDS RESEARCH (2017)
DrugCentral: online drug compendium
Oleg Ursu et al.
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PubChem BioAssay: 2017 update
Yanli Wang et al.
NUCLEIC ACIDS RESEARCH (2017)
KEGG: new perspectives on genomes, pathways, diseases and drugs
Minoru Kanehisa et al.
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Target identification with quantitative activity based protein profiling (ABPP)
Xiao Chen et al.
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Ming Wen et al.
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The polypharmacology browser: a web-based multi-fingerprint target prediction tool using ChEMBL bioactivity data
Mahendra Awale et al.
JOURNAL OF CHEMINFORMATICS (2017)
Predicting the Reliability of Drug-target Interaction Predictions with Maximum Coverage of Target Space
Antonio Peon et al.
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Utilizing random Forest QSAR models with optimized parameters for target identification and its application to target-fishing server
Kyoungyeul Lee et al.
BMC BIOINFORMATICS (2017)
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Marwa H. El-Wakil et al.
BIOORGANIC CHEMISTRY (2017)
MOST: most-similar ligand based approach to target prediction
Tao Huang et al.
BMC BIOINFORMATICS (2017)
An overview of molecular fingerprint similarity search in virtual screening
Ingo Muegge et al.
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STITCH 5: augmenting protein-chemical interaction networks with tissue and affinity data
Damian Szklarczyk et al.
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BindingDB in 2015: A public database for medicinal chemistry, computational chemistry and systems pharmacology
Michael K. Gilson et al.
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canSAR: an updated cancer research and drug discovery knowledgebase
Joseph E. Tym et al.
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Computational methods in drug discovery
Sumudu P. Leelananda et al.
BEILSTEIN JOURNAL OF ORGANIC CHEMISTRY (2016)
DrugE-Rank: improving drug-target interaction prediction of new candidate drugs or targets by ensemble learning to rank
Qingjun Yuan et al.
BIOINFORMATICS (2016)
In silico methods to address polypharmacology: current status, applications and future perspectives
Antonio Lavecchia et al.
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Use of machine learning approaches for novel drug discovery
Angelica Nakagawa Lima et al.
EXPERT OPINION ON DRUG DISCOVERY (2016)
OCEAN: Optimized Cross rEActivity estimatioN
Paul Czodrowski et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2016)
Enhancing the Enrichment of Pharmacophore-Based Target Prediction for the Polypharmacological Profiles of Drugs
Xia Wang et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2016)
SwissSimilarity: A Web Tool for Low to Ultra High Throughput Ligand-Based Virtual Screening
Vincent Zoete et al.
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TargetNet: a web service for predicting potential drug-target interaction profiling via multi-target SAR models
Zhi-Jiang Yao et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2016)
Improving chemical similarity ensemble approach in target prediction
Zhonghua Wang et al.
JOURNAL OF CHEMINFORMATICS (2016)
BioTriangle: a web-accessible platform for generating various molecular representations for chemicals, proteins, DNAs/RNAs and their interactions
Jie Dong et al.
JOURNAL OF CHEMINFORMATICS (2016)
How Reliable Are Ligand-Centric Methods for Target Fishing?
Antonio Peon et al.
FRONTIERS IN CHEMISTRY (2016)
Revealing the Macromolecular Targets of Fragment-Like Natural Products
Tiago Rodrigues et al.
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TarPred: a web application for predicting therapeutic and side effect targets of chemical compounds
Xian Liu et al.
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protr/ProtrWeb: R package and web server for generating various numerical representation schemes of protein sequences
Nan Xiao et al.
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Multi-Target QSAR Approaches for Modeling Protein Inhibitors. Simultaneous Prediction of Activities Against Biomacromolecules Present in Gram-Negative Bacteria
Alejandro Speck-Planche et al.
CURRENT TOPICS IN MEDICINAL CHEMISTRY (2015)
Machine-learning approaches in drug discovery: methods and applications
Antonio Lavecchia
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ZINC 15-Ligand Discovery for Everyone
Teague Sterling et al.
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Activity, assay and target data curation and quality in the ChEMBL database
George Papadatos et al.
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Tools for in silico target fishing
Adria Cereto-Massague et al.
METHODS (2015)
Molecular fingerprint similarity search in virtual screening
Adria Cereto-Massague et al.
METHODS (2015)
Accurate and efficient target prediction using a potency-sensitive influence-relevance voter
Alessandro Lusci et al.
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Large-Scale Chemical Similarity Networks for Target Profiling of Compounds Identified in Cell-Based Chemical Screens
Yu-Chen Lo et al.
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PDB-wide collection of binding data: current status of the PDBbind database
Zhihai Liu et al.
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Rcpi: R/Bioconductor package to generate various descriptors of proteins, compounds and their interactions
Dong-Sheng Cao et al.
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Mycobacterial Dihydrofolate Reductase Inhibitors Identified Using Chemogenomic Methods and In Vitro Validation
Grace Mugumbate et al.
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Structure-Based Virtual Screening for Drug Discovery: Principles, Applications and Recent Advances
Evanthia Lionta et al.
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Computational Prediction of Drug-Target Interactions Using Chemical, Biological, and Network Features
Dong-Sheng Cao et al.
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Revealing the macromolecular targets of complex natural products
Daniel Reker et al.
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Phenotypic screening in cancer drug discovery - past, present and future
John G. Moffat et al.
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SwissTargetPrediction: a web server for target prediction of bioactive small molecules
David Gfeller et al.
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SuperPred: update on drug classification and target prediction
Janette Nickel et al.
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Identifying the macromolecular targets of de novo-designed chemical entities through self-organizing map consensus
Daniel Reker et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2014)
Proteochemometric modeling in a Bayesian framework
Isidro Cortes-Ciriano et al.
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In Silico target fishing: addressing a Big Data problem by ligand-based similarity rankings with data fusion
Xian Liu et al.
JOURNAL OF CHEMINFORMATICS (2014)
Machine learning methods in chemoinformatics
John B. O. Mitchell
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)
TargetHunter: An In Silico Target Identification Tool for Predicting Therapeutic Potential of Small Organic Molecules Based on Chemogenomic Database
Lirong Wang et al.
AAPS JOURNAL (2013)
Large-scale prediction of human kinase-inhibitor interactions using protein sequences and molecular topological structures
Dong-Sheng Cao et al.
ANALYTICA CHIMICA ACTA (2013)
Target Identification for Small Bioactive Molecules: Finding the Needle in the Haystack
Slava Ziegler et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2013)
HitPick: a web server for hit identification and target prediction of chemical screenings
Xueping Liu et al.
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Shaping the interaction landscape of bioactive molecules
David Gfeller et al.
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ChemMapper: a versatile web server for exploring pharmacology and chemical structure association based on molecular 3D similarity method
Jiayu Gong et al.
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propy: a tool to generate various modes of Chou's PseAAC
Dong-Sheng Cao et al.
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In Silico Target Predictions: Defining a Benchmarking Data Set and Comparison of Performance of the Multiclass Naive Bayes and Parzen-Rosenblatt Window
Alexios Koutsoukas et al.
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Towards the Next Generation of Computational Chemogenomics Tools
D. Rognan
MOLECULAR INFORMATICS (2013)
Genome-Scale Screening of Drug-Target Associations Relevant to Ki Using a Chemogenomics Approach
Dong-Sheng Cao et al.
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Benchmarking of protein descriptor sets in proteochemometric modeling (part 2): modeling performance of 13 amino acid descriptor sets
Gerard J. P. van Westen et al.
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CancerDR: Cancer Drug Resistance Database
Rahul Kumar et al.
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Large-scale prediction of drug-target interactions using protein sequences and drug topological structures
Dong-Sheng Cao et al.
ANALYTICA CHIMICA ACTA (2012)
Exploring Polypharmacology Using a ROCS-Based Target Fishing Approach
Mohamed Diwan M. AbdulHameed et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)
Prediction of chemical-protein interactions: multitarget-QSAR versus computational chemogenomic methods
Feixiong Cheng et al.
MOLECULAR BIOSYSTEMS (2012)
Large-scale prediction and testing of drug activity on side-effect targets
Eugen Lounkine et al.
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idTarget: a web server for identifying protein targets of small chemical molecules with robust scoring functions and a divide-and-conquer docking approach
Jui-Chih Wang et al.
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A Systematic Prediction of Multiple Drug-Target Interactions from Chemical, Genomic, and Pharmacological Data
Hua Yu et al.
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Identifying mechanism-of-action targets for drugs and probes
Elisabet Gregori-Puigjane et al.
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Brett Lomenick et al.
ACS CHEMICAL BIOLOGY (2011)
ReverseScreen3D: A Structure-Based Ligand Matching Method To identify Protein Targets
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Weiqiang Lu et al.
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From in silico target prediction to multi-target drug design: Current databases, methods and applications
Alexios Koutsoukas et al.
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Update of PROFEAT: a web server for computing structural and physicochemical features of proteins and peptides from amino acid sequence
H. B. Rao et al.
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The NCGC Pharmaceutical Collection: A Comprehensive Resource of Clinically Approved Drugs Enabling Repurposing and Chemical Genomics
Ruili Huang et al.
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Gerard J. P. van Westen et al.
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A novel chemogenomics analysis of G protein-coupled receptors (GPCRs) and their ligands: a potential strategy for receptor de-orphanization
Eelke van der Horst et al.
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David Houle et al.
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An overview of the PubChem BioAssay resource
Yanli Wang et al.
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PharmMapper server: a web server for potential drug target identification using pharmacophore mapping approach
Xiaofeng Liu et al.
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Revealing promiscuous drug-target interactions by chemical proteomics
Marcus Bantscheff et al.
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Self-organizing molecular fingerprints: a ligand-based view on drug-like chemical space and off-target prediction
Gisbert Schneider et al.
FUTURE MEDICINAL CHEMISTRY (2009)
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S. Joshua Swamidass et al.
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Computation of 3D queries for ROCS based virtual screens
Gregory J. Tawa et al.
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Michael J. Keiser et al.
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Florian Nigsch et al.
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Jerome Hert et al.
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Predictive activity profiling of drugs by topological-fragment-spectra-based support vector machines
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Debra J. Tompson et al.
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James Inglese et al.
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Michael J. Keiser et al.
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David J. Newman et al.
JOURNAL OF NATURAL PRODUCTS (2007)
BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities
Tiqing Liu et al.
NUCLEIC ACIDS RESEARCH (2007)
Target specific compound identification using a support vector machine
Dariusz Plewczynski et al.
COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING (2007)
Similarity-based virtual screening using 2D fingerprints
Peter Willett
DRUG DISCOVERY TODAY (2006)
Bridging chemical and biological space: Target fishing using 2D and 3D molecular descriptors
James H. Nettles et al.
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TarFisDock: a web server for identifying drug targets with docking approach
Honglin Li et al.
NUCLEIC ACIDS RESEARCH (2006)
Query Chem: a Google-powered Web search combining text and chemical structures
Justin Klekota et al.
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Prediction of biological targets for compounds using multiple-category Bayesian models trained on chemogenomics databases
Nidhi et al.
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SuperDrug: a conformational drug database
A Goede et al.
BIOINFORMATICS (2005)
A shape-based 3-D scaffold hopping method and its application to a bacterial protein-protein interaction
TS Rush et al.
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LigandScout: 3-d pharmacophores derived from protein-bound Ligands and their use as virtual screening filters
G Wolber et al.
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Classification of kinase inhibitors using a Bayesian model
XY Xia et al.
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Drug repositioning: Identifying and developing new uses for existing drugs
TT Ashburn et al.
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A planning strategy for diversity-oriented synthesis
MD Burke et al.
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Memantine in moderate-to-severe Alzheimer's disease
B Reisberg et al.
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Similarity metrics for ligands reflecting the similarity of the target proteins
A Schuffenhauer et al.
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Drug design by machine learning: support vector machines for pharmaceutical data analysis
R Burbidge et al.
COMPUTERS & CHEMISTRY (2001)
Development of proteo-chemometrics: a novel technology for the analysis of drug-receptor interactions
M Lapinsh et al.
BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS (2001)
The multiplicity of serotonin receptors: Uselessly diverse molecules or an embarrassment of riches?
BL Roth et al.
NEUROSCIENTIST (2000)
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