Computationally predicting drug-target interactions is useful to select possible drug (or target) candidates for further biochemical verification.

PiHelper
Desktop

PiHelper

A drug- and antibody-target information aggregator and provider service.

A drug- and antibody-target information aggregator and provider service.

TiPs
Data

TiPs

Collects predicted drug targets in 150 pathogen species.

Collects predicted drug targets in 150 pathogen species.

VacSol
Desktop

VacSol

Automates the high throughput in silico vaccine candidate prediction process…

Automates the high throughput in silico vaccine candidate prediction process for the identification of putative vaccine candidates against the proteome of bacterial pathogens. VacSol rapidly and…

Open Targets
Web

Open Targets

A data integration and visualization platform that provides evidence about the…

A data integration and visualization platform that provides evidence about the association of known and potential drug targets with diseases. Open Targets platform is designed to support…

Pharos
Web
Desktop

Pharos

A multimodal web interface that presents the data from the Target Central…

A multimodal web interface that presents the data from the Target Central Resource Database (TCRD) which collates many heterogeneous gene and protein datasets. Pharos serves as entry point into the…

PharmMapper
Web

PharmMapper

An integrated pharmacophore matching platform with statistical method for…

An integrated pharmacophore matching platform with statistical method for potential target identification. PharmMapper is a freely accessed web-server designed to identify potential target candidates…

TargetNet
Web

TargetNet

Makes real-time Drug Target Interaction (DTI) predictions based only on…

Makes real-time Drug Target Interaction (DTI) predictions based only on molecular structures. TargetNet predict the binding of multiple targets for any given molecule, following the spirit of…

MolTarPred
Web

MolTarPred Molecule Target Prediction

A web server for single protein target fishing exploiting ChEMBL20 data. Once…

A web server for single protein target fishing exploiting ChEMBL20 data. Once the query is submitted on MolTarPred, tanimoto similarities between the Morgan fingerprints of the query molecule and…

REMAP
Desktop

REMAP

A dual-regularized one class collaborative filtering algorithm for biological…

A dual-regularized one class collaborative filtering algorithm for biological relation prediction. REMAP explores continuous chemical space, protein space, and their interactome on a large scale.…

iGPCR-drug
Web

iGPCR-drug

Predicting drug-GPCR interaction in cellular networking.

Predicting drug-GPCR interaction in cellular networking.

TarPred
Web

TarPred

An online implementation of a recently published computational model for target…

An online implementation of a recently published computational model for target prediction based on a reference library containing 533 individual targets with 179,807 active ligands. TarPred accepts…

Clostridium-DT(…
Data

Clostridium-DT(DB)

A database focusing on the potential drug targets of Clostridium difficile and…

A database focusing on the potential drug targets of Clostridium difficile and provides a gateway to the information obtained from sequence annotation of clostridium and human host.

FacPad
Desktop

FacPad

Aims to describe the variation among drug-induced gene expression alternations…

Aims to describe the variation among drug-induced gene expression alternations in terms of a much smaller number of latent factors. FacPad is a Bayesian sparse factor model for the inference of…

iRAISE
Desktop

iRAISE i RApid Index-based Screening Engine

Integrates flexibility of hydrophilic rotatable terminal groups (such as…

Integrates flexibility of hydrophilic rotatable terminal groups (such as hydroxyl groups) of the active site and the query molecule. iRAISE is an inverse screening tool based on the RApid Index-based…

DTI Prediction
Desktop

DTI Prediction Drug-Target Interaction Prediction

Discovers new uses for existing drugs. DTI prediction uses complex network…

Discovers new uses for existing drugs. DTI prediction uses complex network theory to predict drug-target interactions (DTI) from a drug-target network. It tends to yield high performance when…

DTINet
Desktop

DTINet

Predicts novel drug-target interactions from the constructed heterogeneous…

Predicts novel drug-target interactions from the constructed heterogeneous network. DTINet captures the context information of individual networks, as well as the topological properties of nodes…

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NSCLC
Desktop

NSCLC Non-Small-Cell Lung Cancer

A computational approach to prioritize candidate drug targets for NSCLC by…

A computational approach to prioritize candidate drug targets for NSCLC by subdividing cell lines into different groups and identifying genetic vulnerabilities targeted to each group. NSCLC uses…

drugCIPHER
Desktop

drugCIPHER

Integrates heterogenous drug similarities with protein interation network data…

Integrates heterogenous drug similarities with protein interation network data to accurately predict drug-target relations. drugCIPHER proposes three linear regression models respectively using drug…

NRLMF
Desktop

NRLMF Neighborhood Regularized Logistic Matrix Factorization

A drug-target interaction prediction algorithm. NRLMF method focuses on…

A drug-target interaction prediction algorithm. NRLMF method focuses on modeling the probability that a drug would interact with a target by logistic matrix factorization, where the properties of…

KBMF
Desktop

KBMF Kernelized Bayesian Matrix Factorization

Combines kernel-based nonlinear dimensionality reduction, matrix factorization…

Combines kernel-based nonlinear dimensionality reduction, matrix factorization and binary classification for predicting drug-target interaction networks using only chemical similarity between drug…

Onco-Regulon
Data

Onco-Regulon

An integrated database and software suite for site specific targeting of…

An integrated database and software suite for site specific targeting of transcription factors of cancer genes. Onco-Regulon combines into a single platform (i) a database of functional regulatory…

DeltaNet
Desktop

DeltaNet

A network analysis method for predicting the genetic perturbations caused by a…

A network analysis method for predicting the genetic perturbations caused by a drug or chemical compound using gene expression profiles. DeltaNet is also based on an ordinary differential equation…

systemsDock
Web

systemsDock

A web service enabling drug developers to carry out network pharmacology-based…

A web service enabling drug developers to carry out network pharmacology-based prediction and analysis by integrating results from structural biology with systems biology. Its user-friendly GUI…

FiloBase
Data

FiloBase

A comprehensive drug target database for lymphatic filariasis (Lf), one of the…

A comprehensive drug target database for lymphatic filariasis (Lf), one of the oldest and most debilitating tropical diseases. FiloBase models and stores therapeutic targets for Lf. In addition,…

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ChemiRs
Web

ChemiRs

Integrates and compares ten miRNA target prediction methods of interest.…

Integrates and compares ten miRNA target prediction methods of interest. ChemiRs provides comprehensive features to facilitate both experimental and computational target predictions. In addition,…

BATMAN-TCM
Web
DR. PRODIS
Web

DR. PRODIS DRugome, PROteome, and DISeasome

A comprehensive proteome scale approach that predicts human protein targets and…

A comprehensive proteome scale approach that predicts human protein targets and side effects of drugs. We develop a comprehensive proteome scale approach that predicts human protein targets and side…

SNPLS
Desktop

SNPLS Sparse Network-regularized Partial Least Squares

Identifies combinatorial gene-drug co-modules by integrating gene expression…

Identifies combinatorial gene-drug co-modules by integrating gene expression and drug response data across a set of cell lines as well as a gene interaction network. We first demonstrated the…

DASPfind
Web

DASPfind

Infers drug-protein interactions from a heterogeneous graph accompanied with…

Infers drug-protein interactions from a heterogeneous graph accompanied with information about similarities between drugs and similarities between targets. DASPfind relies on finding all simple paths…

PDID
Data

PDID Protein-Drug Interaction Database

Provides access to a comprehensive set of putative and native protein-drug…

Provides access to a comprehensive set of putative and native protein-drug interactions in the structural human proteome. The structural human proteome includes about 10,000 human and human-like…

iCDI-PseFpt
Desktop
Web

iCDI-PseFpt

Identifies the channel-drug interaction in cellular networking with PseAAC and…

Identifies the channel-drug interaction in cellular networking with PseAAC and molecular fingerprints. The overall success rate achieved by iCDI-PseFpt via the jackknife cross-validation was 87.27%,…

iDTP
Desktop

iDTP

An integrated structure- and system-based approach of drug-target prediction to…

An integrated structure- and system-based approach of drug-target prediction to enable the large-scale discovery of new targets for small molecules, such as pharmaceutical drugs, co-factors and…

CSNAP
Web

CSNAP Chemical Similarity Network Analysis Pull-down

A computational approach for compound target identification based on network…

A computational approach for compound target identification based on network similarity graphs. Query and reference compounds are populated on the network connectivity map and a graph-based neighbor…

CL
Web

CL Cancer Landscapes

Provides data-derived statistical network models for 8 human cancers. CL…

Provides data-derived statistical network models for 8 human cancers. CL contains several functions for biological interpretability of the network models, such as pathway analysis, drug-target…

DT-Hybrid
Desktop
Web

DT-Hybrid Domain Tuned-Hybrid

An R package that implements the homonymous algorithm for the prediction of…

An R package that implements the homonymous algorithm for the prediction of interactions between small-molecules. Comparison with other recently proposed NBI methods clearly shows that DT-Hybrid is…

Galahad
Web

Galahad

A web-based application for analysis of drug effects. It provides an intuitive…

A web-based application for analysis of drug effects. It provides an intuitive interface to be used by anybody interested in leveraging microarray data to gain insights into the pharmacological…

GIFT
Desktop
nAnnolyze
Desktop
Web

nAnnolyze

An online method that given a compound predicts its protein targets using a…

An online method that given a compound predicts its protein targets using a prebuilt network based on structural similarities. nAnnolyze ranks the predicted targets using a score and two statistical…

HitPick
Web

HitPick

A web server for identification of hits in high-throughput chemical screenings…

A web server for identification of hits in high-throughput chemical screenings and prediction of their molecular targets. HitPick applies the B-score method for hit identification and a newly…

idTarget
Web

idTarget

Predicts possible binding targets of a small chemical molecule. Unlike previous…

Predicts possible binding targets of a small chemical molecule. Unlike previous approaches that screen against a specific class of targets or a limited number of targets, idTarget screen against…

iDrug-Target
Web

iDrug-Target

A package of web-services for predicting drug-target interaction. iDrug-Target…

A package of web-services for predicting drug-target interaction. iDrug-Target contains four predictors: iDrug-GPCR, iDrug-Chl, iDrug-Ezy, and iDrug-NR, specialized for identifying the interactions…

inferBind
Desktop

inferBind

A multi-threads C++ package to realize our EM framework to infer the binding…

A multi-threads C++ package to realize our EM framework to infer the binding sites between the drugs and their targets. Both the source codes and complied version can be freely downloaded.

PubAngioGen
Data

PubAngioGen

Displays a comprehensive network for exploring the connection between…

Displays a comprehensive network for exploring the connection between angiogenesis and diseases at multilevels including protein-protein interaction, drug-target, disease-gene and signaling pathways…

DTome
Web

DTome

A computational framework for construction of drug-target interactome.

A computational framework for construction of drug-target interactome.

BalestraWeb
Web

BalestraWeb

An online server that allows users to instantly make predictions about the…

An online server that allows users to instantly make predictions about the potential occurrence of interactions between any given drug-target pair, or predict the most likely interaction partners of…

DINIES
Web
KEGG DRUG
Data

KEGG DRUG

A comprehensive drug information resource for approved drugs in Japan, USA, and…

A comprehensive drug information resource for approved drugs in Japan, USA, and Europe unified based on the chemical structures and/or the chemical components.

PDTD
Data

PDTD Potential Drug Target Database

A dual function database that associates an informatics database to a…

A dual function database that associates an informatics database to a structural database of known and potential drug targets. PDTD is a comprehensive, web-accessible database of drug targets, and…

SwissTargetPred…
Web

SwissTargetPrediction

Allows you to predict the targets of a small molecule. Using a combination of…

Allows you to predict the targets of a small molecule. Using a combination of 2D and 3D similarity measures, it compares the query molecule to a library of 280'000 compounds active on more than…

CancerResource
Data

CancerResource

A comprehensive knowledgebase for drug-target relationships related to cancer…

A comprehensive knowledgebase for drug-target relationships related to cancer as well as for supporting information or experimental data. CancerResource contains about 91 000 drug-target relations,…

TDD
Data

TDD Therapeutic Target Database

Provides information about the known and explored therapeutic protein and…

Provides information about the known and explored therapeutic protein and nucleic acid targets, the targeted disease, pathway information and the corresponding drugs directed at each of these…

CARLSBAD
Data

CARLSBAD

An integrated resource, focused on high-quality subsets from several…

An integrated resource, focused on high-quality subsets from several bioactivity databases, which are aggregated and presented in a uniform manner, suitable for the study of the relationships between…

TargetHunter
Web

TargetHunter

This web portal implements a novel in silico target prediction algorithm, the…

This web portal implements a novel in silico target prediction algorithm, the Targets Associated with its MOst SImilar Counterparts, by exploring the largest chemogenomical databases, ChEMBL.

TarFisDock
Web

TarFisDock

A web server for identifying drug targets with docking approach.

A web server for identifying drug targets with docking approach.

NetPredATC
Desktop

NetPredATC

Drug-target network to computationally predict drug's ATC-codes.

Drug-target network to computationally predict drug's ATC-codes.

SuperPred
Web

SuperPred

Connects chemical similarity of drug-like compounds with molecular targets and…

Connects chemical similarity of drug-like compounds with molecular targets and the therapeutic approach based on the similar property principle.

DGIdb
Data

DGIdb Drug–Gene Interaction database

A web resource that consolidates disparate data sources describing drug-gene…

A web resource that consolidates disparate data sources describing drug-gene interactions and gene druggability. DGIdb provides an intuitive graphical user interface and a documented application…

STITCH
Data

STITCH Search Tool for Interactions of Chemicals

A resource to explore known and predicted interactions of chemicals and…

A resource to explore known and predicted interactions of chemicals and proteins. Chemicals are linked to other chemicals and proteins by evidence derived from experiments, databases and the…

SLAP
Web

SLAP

A statistical model to assess the association of drug target pairs based on…

A statistical model to assess the association of drug target pairs based on their relation with other linked objects.

MATADOR
Data

MATADOR

A resource for protein-chemical interactions. MATADOR differs from other…

A resource for protein-chemical interactions. MATADOR differs from other resources such as DrugBank in its inclusion of as many direct and indirect interactions as we could find. In contrast,…

Supertarget
Data

Supertarget

Integrates drug-related information associated with medical indications,…

Integrates drug-related information associated with medical indications, adverse drug effects, drug metabolism, pathways and Gene Ontology (GO) terms for target proteins. At present, the updated…

DrugBank
Data

DrugBank

A comprehensive online database containing extensive biochemical and…

A comprehensive online database containing extensive biochemical and pharmacological information about drugs, their mechanisms and their targets. Since it was first described in 2006, DrugBank has…

PBIT
Web

PBIT Pipeline Builder for Identification of drug Targets

Enables users to access information on all these aspects for studying microbial…

Enables users to access information on all these aspects for studying microbial proteomes. PBIT is an online webserver that has been developed for screening of microbial proteomes for critical…

MTLD
Data

MTLD Multiple Target Ligand Database

A database derived from Protein Data Bank. The MTLD collects the ligands which…

A database derived from Protein Data Bank. The MTLD collects the ligands which may bind to multiple different targets that have been verified by 3D-structures. This database contains 1,732…

MIND-BEST
Web

MIND-BEST MARCH-INSIDE Nested Drug-Bank Exploration & Screening Tool

Combining MARCH-INSIDE approach and LDA, it is possible to search for an…

Combining MARCH-INSIDE approach and LDA, it is possible to search for an mt-QSAR classifier that can predict with accuracy >94%the probability of drugs to bind more than 300 different drug target…

ChemMapper
Web

ChemMapper

An online platform to predict polypharmacology effect and mode of action for…

An online platform to predict polypharmacology effect and mode of action for small molecules based on 3D similarity computation. ChemMapper collects >350 000 chemical structures with bioactivities…

Drug2Gene
Web

Drug2Gene

Reports relations between genes/proteins and drugs/compounds including…

Reports relations between genes/proteins and drugs/compounds including bioactivity data where available.

Dr. PIAS
Web
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