The polypharmacology browser: a web-based multi-fingerprint target prediction tool using ChEMBL bioactivity data

In silico methods to address polypharmacology: current status, applications and future perspectives

(2016) Antonio Lavecchia et al.   DRUG DISCOVERY TODAY

Enhancing the Enrichment of Pharmacophore-Based Target Prediction for the Polypharmacological Profiles of Drugs

(2016) Xia Wang et al.   Journal of Chemical Information and Modeling

Improving chemical similarity ensemble approach in target prediction

(2016) Zhonghua Wang et al.   Journal of Cheminformatics

The Chemical Space Project

(2015) Jean-Louis Reymond   ACCOUNTS OF CHEMICAL RESEARCH

Optimization of TRPV6 Calcium Channel Inhibitors Using a 3D Ligand-Based Virtual Screening Method

(2015) Céline Simonin et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

TarPred: a web application for predicting therapeutic and side effect targets of chemical compounds: Fig. 1.

(2015) Xian Liu et al.   BIOINFORMATICS

Predicting Molecular Targets for Small-Molecule Drugs with a Ligand-Based Interaction Fingerprint Approach

(2015) Ran Cao et al.   ChemMedChem

Tools for in silico target fishing

(2015) Adrià Cereto-Massagué et al.   METHODS

BindingDB in 2015: A public database for medicinal chemistry, computational chemistry and systems pharmacology

(2015) Michael K. Gilson et al.   NUCLEIC ACIDS RESEARCH

Accurate and efficient target prediction using a potency-sensitive influence-relevance voter

(2015) Alessandro Lusci et al.   Journal of Cheminformatics

A multi-label approach to target prediction taking ligand promiscuity into account

(2015) Avid M Afzal et al.   Journal of Cheminformatics

Atom Pair 2D-Fingerprints Perceive 3D-Molecular Shape and Pharmacophores for Very Fast Virtual Screening of ZINC and GDB-17

(2014) Mahendra Awale et al.   Journal of Chemical Information and Modeling

Polypharmacology: Challenges and Opportunities in Drug Discovery

(2014) Andrew Anighoro et al.   JOURNAL OF MEDICINAL CHEMISTRY

SwissTargetPrediction: a web server for target prediction of bioactive small molecules

(2014) David Gfeller et al.   NUCLEIC ACIDS RESEARCH

SuperPred: update on drug classification and target prediction

(2014) Janette Nickel et al.   NUCLEIC ACIDS RESEARCH

The RCSB Protein Data Bank: views of structural biology for basic and applied research and education

(2014) Peter W. Rose et al.   NUCLEIC ACIDS RESEARCH

A multi-fingerprint browser for the ZINC database

(2014) Mahendra Awale et al.   NUCLEIC ACIDS RESEARCH

Identifying the macromolecular targets of de novo-designed chemical entities through self-organizing map consensus

(2014) D. Reker et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Putting together the pieces: building a reaction-centric electronic lab notebook for mobile devices

(2014) Alex Clark   Journal of Cheminformatics

TargetHunter: An In Silico Target Identification Tool for Predicting Therapeutic Potential of Small Organic Molecules Based on Chemogenomic Database

(2013) Lirong Wang et al.   AAPS Journal

HitPick: a web server for hit identification and target prediction of chemical screenings

(2013) X. Liu et al.   BIOINFORMATICS

ChemMapper: a versatile web server for exploring pharmacology and chemical structure association based on molecular 3D similarity method

(2013) Jiayu Gong et al.   BIOINFORMATICS

SMIfp (SMILES fingerprint) Chemical Space for Virtual Screening and Visualization of Large Databases of Organic Molecules

(2013) Julian Schwartz et al.   Journal of Chemical Information and Modeling

Predicting the protein targets for athletic performance-enhancing substances

(2013) Lazaros Mavridis et al.   Journal of Cheminformatics

PubChem3D: conformer ensemble accuracy

(2013) Sunghwan Kim et al.   Journal of Cheminformatics

FUSING SIMILARITY RANKINGS IN LIGAND-BASED VIRTUAL SCREENING

(2013) Peter Willett   Computational and Structural Biotechnology Journal

Virtual Affinity Fingerprints for Target Fishing: A New Application of Drug Profile Matching

(2012) Ágnes Peragovics et al.   Journal of Chemical Information and Modeling

ZINC: A Free Tool to Discover Chemistry for Biology

(2012) John J. Irwin et al.   Journal of Chemical Information and Modeling

Visualization and Virtual Screening of the Chemical Universe Database GDB-17

(2012) Lars Ruddigkeit et al.   Journal of Chemical Information and Modeling

Discovery of α7-Nicotinic Receptor Ligands by Virtual Screening of the Chemical Universe Database GDB-13

(2011) Lorenz C. Blum et al.   Journal of Chemical Information and Modeling

Exploring Polypharmacology Using a ROCS-Based Target Fishing Approach

(2011) Mohamed Diwan M. AbdulHameed et al.   Journal of Chemical Information and Modeling

From in silico target prediction to multi-target drug design: Current databases, methods and applications

(2011) Alexios Koutsoukas et al.   Journal of Proteomics

DRAR-CPI: a server for identifying drug repositioning potential and adverse drug reactions via the chemical–protein interactome

(2011) Heng Luo et al.   NUCLEIC ACIDS RESEARCH

ChEMBL: a large-scale bioactivity database for drug discovery

(2011) A. Gaulton et al.   NUCLEIC ACIDS RESEARCH

When is Chemical Similarity Significant? The Statistical Distribution of Chemical Similarity Scores and Its Extreme Values

(2010) Pierre Baldi et al.   Journal of Chemical Information and Modeling

Extended-Connectivity Fingerprints

(2010) David Rogers et al.   Journal of Chemical Information and Modeling

PharmMapper server: a web server for potential drug target identification using pharmacophore mapping approach

(2010) Xiaofeng Liu et al.   NUCLEIC ACIDS RESEARCH

Classification of Organic Molecules by Molecular Quantum Numbers

(2009) Kong T. Nguyen et al.   ChemMedChem

Target Fishing for Chemical Compounds Using Target-Ligand Activity Data and Ranking Based Methods

(2009) Nikil Wale et al.   Journal of Chemical Information and Modeling

970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13

(2009) Lorenz C. Blum et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

PubChem: a public information system for analyzing bioactivities of small molecules

(2009) Y. Wang et al.   NUCLEIC ACIDS RESEARCH

Ligand-Target Prediction Using Winnow and Naive Bayesian Algorithms and the Implications of Overall Performance Statistics

(2008) Florian Nigsch et al.   Journal of Chemical Information and Modeling