Reverse Screening Methods to Search for the Protein Targets of Chemopreventive Compounds

Structural evidence of quercetin multi-target bioactivity: A reverse virtual screening strategy

(2017) Diego Carvalho et al.   EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES

Obacunone causes sustained expression of MKP-1 thus inactivating p38 MAPK to suppress pro-inflammatory mediators through intracellular MIF

(2017) Yuan Gao et al.   JOURNAL OF CELLULAR BIOCHEMISTRY

DockingApp: a user friendly interface for facilitated docking simulations with AutoDock Vina

(2017) Elena Di Muzio et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Computational and experimental prediction of molecules involved in the anti-melanoma action of berberine

(2017) Bin Liu et al.   JOURNAL OF ETHNOPHARMACOLOGY

Molecular docking prediction and in vitro studies elucidate anti-cancer activity of phytoestrogens

(2017) Shreelekha Dutta et al.   LIFE SCIENCES

Exploring the anti-proliferative activity of Pelargonium sidoides DC with in silico target identification and network pharmacology

(2017) A. S. P. Pereira et al.   MOLECULAR DIVERSITY

Ursolic Acid, a Natural Nutraceutical Agent, Targets Caspase3 and Alleviates Inflammation-Associated Downstream Signal Transduction

(2017) Xiaoyao Ma et al.   MOLECULAR NUTRITION & FOOD RESEARCH

Systematic Understanding of the Mechanism of Salvianolic Acid A via Computational Target Fishing

(2017) Shao-Jun Chen et al.   MOLECULES

Determination of Structural Requirements of N-Substituted Tetrahydro-β-Carboline Imidazolium Salt Derivatives Using in Silico Approaches for Designing MEK-1 Inhibitors

(2017) Jingwei Liang et al.   MOLECULES

PharmMapper 2017 update: a web server for potential drug target identification with a comprehensive target pharmacophore database

(2017) Xia Wang et al.   NUCLEIC ACIDS RESEARCH

Prediction of Anti-Alzheimer's Activity of Flavonoids Targeting Acetylcholinesterase in silico

(2017) Subrata Das et al.   PHYTOCHEMICAL ANALYSIS

A network pharmacology approach to investigate the pharmacological effects of Guizhi Fuling Wan on uterine fibroids

(2017) Liuting Zeng et al.   Experimental and Therapeutic Medicine

Anti-cancer Effects of a Novel Quinoline Derivative 83b1 on Human Esophageal Squamous Cell Carcinoma through Down-Regulation of COX-2 mRNA and PGE2

(2017) Ivan Ho Yuen Pun et al.   Cancer Research and Treatment

Using reverse docking to identify potential targets for ginsenosides

(2017) Kichul Park et al.   Journal of Ginseng Research

A Network Pharmacology Approach to Determine the Active Components and Potential Targets of Curculigo Orchioides in the Treatment of Osteoporosis

(2017) Nani Wang et al.   MEDICAL SCIENCE MONITOR

Carboxylate derivatives of tributyltin (IV) complexes as anticancer and antileishmanial agents

(2017) Durdana Waseem et al.   DARU-Journal of Pharmaceutical Sciences

The novel targets of DL-3-n-butylphthalide predicted by similarity ensemble approach in combination with molecular docking study

(2017) Yan Wang et al.   QUANTITATIVE IMAGING IN MEDICINE AND SURGERY

Uncovering the Pharmacological Mechanism of Astragalus Salvia Compound on Pregnancy-Induced Hypertension Syndrome by a Network Pharmacology Approach

(2017) Liuting Zeng et al.   Scientific Reports

3D Chemical Similarity Networks for Structure-Based Target Prediction and Scaffold Hopping

(2016) Yu-Chen Lo et al.   ACS Chemical Biology

Using reverse docking for target identification and its applications for drug discovery

(2016) Aeri Lee et al.   Expert Opinion on Drug Discovery

Target fishing of glycopentalone using integrated inverse docking and reverse pharmacophore mapping approach

(2016) A.B. Gurung et al.   GENETICS AND MOLECULAR RESEARCH

Bicyclol promotes toll-like 2 receptor recruiting inosine 5′-monophosphate dehydrogenase II to exert its anti-inflammatory effect

(2016) You-Wen Zhang et al.   JOURNAL OF ASIAN NATURAL PRODUCTS RESEARCH

A computational study on role of 6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyoxane-2,4,5-triol in the regulation of blood glucose level

(2016) Karthikeyan Muthusamy et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

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

Energy-Based Pharmacophore and Three-Dimensional Quantitative Structure–Activity Relationship (3D-QSAR) Modeling Combined with Virtual Screening To Identify Novel Small-Molecule Inhibitors of Silent Mating-Type Information Regulation 2 Homologue 1 (SIRT1)

(2016) Venkat Koushik Pulla et al.   Journal of Chemical Information and Modeling

SwissSimilarity: A Web Tool for Low to Ultra High Throughput Ligand-Based Virtual Screening

(2016) Vincent Zoete et al.   Journal of Chemical Information and Modeling

Chemogenomics knowledgebase and systems pharmacology for hallucinogen target identification—Salvinorin A as a case study

(2016) Xiaomeng Xu et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Hydroxysafflor Yellow A Inhibits LPS-Induced NLRP3 Inflammasome Activation via Binding to Xanthine Oxidase in Mouse RAW264.7 Macrophages

(2016) Xiaolong Xu et al.   MEDIATORS OF INFLAMMATION

Structure Identification and Anti-Cancer Pharmacological Prediction of Triterpenes from Ganoderma lucidum

(2016) Yanyan Shao et al.   MOLECULES

The ChEMBL database in 2017

(2016) Anna Gaulton et al.   NUCLEIC ACIDS RESEARCH

The Comparative Toxicogenomics Database: update 2017

(2016) Allan Peter Davis et al.   NUCLEIC ACIDS RESEARCH

Target identification of natural and traditional medicines with quantitative chemical proteomics approaches

(2016) Jigang Wang et al.   PHARMACOLOGY & THERAPEUTICS

ChemProt-3.0: a global chemical biology diseases mapping

(2016) Jens Kringelum et al.   Database-The Journal of Biological Databases and Curation

The discovery of a novel inhibitor of apoptotic protease activating factor-1 (Apaf-1) for ischemic heart: synthesis, activity and target identification

(2016) Ying Wang et al.   Scientific Reports

Cardiovascular Disease Chemogenomics Knowledgebase-guided Target Identification and Drug Synergy Mechanism Study of an Herbal Formula

(2016) Hai Zhang et al.   Scientific Reports

A theoretical study on predicted protein targets of apple polyphenols and possible mechanisms of chemoprevention in colorectal cancer

(2016) Bernardina Scafuri et al.   Scientific Reports

In silico profiling for secondary metabolites from Lepidium meyenii (maca) by the pharmacophore and ligand-shape-based joint approach

(2016) Fan Yi et al.   Chinese Medicine

In Silico Drug-Designing Studies on Flavanoids as Anticolon Cancer Agents: Pharmacophore Mapping, Molecular Docking, and Monte Carlo Method-Based QSAR Modeling

(2016) Lalitha Simon et al.   Interdisciplinary Sciences-Computational Life Sciences

Discovery of the molecular mechanisms of the novel chalcone-based Magnaporthe oryzae inhibitor C1 using transcriptomic profiling and co-expression network analysis

(2016) Hui Chen et al.   SpringerPlus

Hit Recycling: Discovery of a Potent Carbonic Anhydrase Inhibitor by in Silico Target Fishing

(2015) Mattia Mori et al.   ACS Chemical Biology

PDK1/Akt/PDE4D axis identified as a target for asthma remedy synergistic with β2AR agonists by a natural agent arctigenin

(2015) R. Fang et al.   ALLERGY

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

(2015) Xian Liu et al.   BIOINFORMATICS

In-silico prediction of drug targets, biological activities, signal pathways and regulating networks of dioscin based on bioinformatics

(2015) Lianhong Yin et al.   BMC Complementary and Alternative Medicine

A survey of current trends in computational drug repositioning

(2015) Jiao Li et al.   BRIEFINGS IN BIOINFORMATICS

Target Fishing by Cross-Docking to Explain Polypharmacological Effects

(2015) Hitesh Patel et al.   ChemMedChem

Novel dialkylphosphorylhydrazones: Synthesis, leishmanicidal evaluation and theoretical investigation of the proposed mechanism of action

(2015) Carolina Barbosa Brito da Matta et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

The role of thioredoxin reductase and glutathione reductase in plumbagin-induced, reactive oxygen species-mediated apoptosis in cancer cell lines

(2015) Geun Hye Hwang et al.   EUROPEAN JOURNAL OF PHARMACOLOGY

Identification of a Potential Target of Capsaicin by Computational Target Fishing

(2015) Xuan-yi Ye et al.   Evidence-based Complementary and Alternative Medicine

Multi-Step Protocol for Automatic Evaluation of Docking Results Based on Machine Learning Methods—A Case Study of Serotonin Receptors 5-HT6 and 5-HT7

(2015) Sabina Smusz et al.   Journal of Chemical Information and Modeling

ZINC 15 – Ligand Discovery for Everyone

(2015) Teague Sterling et al.   Journal of Chemical Information and Modeling

DOCK 6: Impact of new features and current docking performance

(2015) William J. Allen et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Proteome mining for drug target identification in Listeria monocytogenes strain EGD-e and structure-based virtual screening of a candidate drug target penicillin binding protein 4

(2015) Aditya Narayan Sarangi et al.   JOURNAL OF MICROBIOLOGICAL METHODS

Ophiobolin O Isolated from Aspergillus ustus Induces G1 Arrest of MCF-7 Cells through Interaction with AKT/GSK3β/Cyclin D1 Signaling

(2015) Cuiting Lv et al.   Marine Drugs

Tools for in silico target fishing

(2015) Adrià Cereto-Massagué et al.   METHODS

In silico identification of targets for a novel scaffold, 2-thiazolylimino-5-benzylidin-thiazolidin-4-one

(2015) Poornima Iyer et al.   MOLECULAR DIVERSITY

Cross-Mapping of Protein - Ligand Binding Data Between ChEMBL and PDBbind

(2015) Zhihai Liu et al.   Molecular Informatics

ChEBI in 2016: Improved services and an expanding collection of metabolites

(2015) Janna Hastings et al.   NUCLEIC ACIDS RESEARCH

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

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

The SIDER database of drugs and side effects

(2015) Michael Kuhn et al.   NUCLEIC ACIDS RESEARCH

PubChem Substance and Compound databases

(2015) Sunghwan Kim et al.   NUCLEIC ACIDS RESEARCH

Glabridin arrests cell cycle and inhibits proliferation of hepatocellular carcinoma by suppressing braf/MEK signaling pathway

(2015) Ziyou Wang et al.   TUMOR BIOLOGY

Cyclic diguanylate monophosphate directly binds to human siderocalin and inhibits its antibacterial activity

(2015) Weihui Li et al.   Nature Communications

Computational prediction and experimental validation of low-affinity target of triptolide and its analogues

(2015) Xiufeng Liu et al.   RSC Advances

In silico target fishing and pharmacological profiling for the isoquinoline alkaloids of Macleaya cordata (Bo Luo Hui)

(2015) Qifang Lei et al.   Chinese Medicine

Expression Profiling Identifies Bezafibrate as Potential Therapeutic Drug for Lung Adenocarcinoma

(2015) Xinyan Liu et al.   Journal of Cancer

In silico Analysis and Experimental Validation of Lignan Extracts from Kadsura longipedunculata for Potential 5-HT1AR Agonists

(2015) Yaxin Zheng et al.   PLoS One

A Potential Target of Tanshinone IIA for Acute Promyelocytic Leukemia Revealed by Inverse Docking and Drug Repurposing

(2014) Shao-Jun Chen   Asian Pacific Journal of Cancer Prevention

Identification of a Potential Anticancer Target of Danshensu by Inverse Docking

(2014) Shao-Jun Chen et al.   Asian Pacific Journal of Cancer Prevention

Curcumin Suppresses Proliferation of Colon Cancer Cells by Targeting CDK2

(2014) T.-G. Lim et al.   Cancer Prevention Research

In silicoanalysis and experimental validation of active compounds from fructusSchisandrae chinensisin protection from hepatic injury

(2014) S. Y. Wang et al.   CELL PROLIFERATION

What is the potential of structure-based target prediction methods?

(2014) Karen T Schomburg et al.   Future Medicinal Chemistry

Reverse docking: a powerful tool for drug repositioning and drug rescue

(2014) Prashant S Kharkar et al.   Future Medicinal Chemistry

gWEGA: GPU-accelerated WEGA for molecular superposition and shape comparison

(2014) Xin Yan et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Insights into mechanism of anticancer activity of pentacyclic oxindole alkaloids of Uncaria tomentosa by means of a computational reverse virtual screening and molecular docking approach

(2014) Paweł Kozielewicz et al.   MONATSHEFTE FUR CHEMIE

sc-PDB: a 3D-database of ligandable binding sites—10 years on

(2014) Jérémy Desaphy et al.   NUCLEIC ACIDS RESEARCH

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

STRING v10: protein–protein interaction networks, integrated over the tree of life

(2014) Damian Szklarczyk et al.   NUCLEIC ACIDS RESEARCH

Computational Prediction and Analysis of Breast Cancer Targets for 6-Methyl-1, 3, 8-Trichlorodibenzofuran

(2014) Kumaraswamy Naidu Chitrala et al.   PLoS One

In Silicotarget fishing: addressing a “Big Data” problem by ligand-based similarity rankings with data fusion

(2014) Xian Liu et al.   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

Target Identification for Small Bioactive Molecules: Finding the Needle in the Haystack

(2013) Slava Ziegler et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Comparative Reverse Screening Approach to Identify Potential Anti-neoplastic Targets of Saffron Functional Components and Binding Mode

(2013) Biplab Bhattacharjee et al.   Asian Pacific Journal of Cancer Prevention

Identification of Proapoptopic, Anti-Inflammatory, Anti-Proliferative, Anti-Invasive and Anti-Angiogenic Targets of Essential Oils in Cardamom by Dual Reverse Virtual Screening and Binding Pose Analysis

(2013) Biplab Bhattacharjee et al.   Asian Pacific Journal of Cancer Prevention

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

(2013) X. Liu et al.   BIOINFORMATICS

Network predicting drug’s anatomical therapeutic chemical code

(2013) Yong-Cui Wang 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

Naproxen Induces Cell-Cycle Arrest and Apoptosis in Human Urinary Bladder Cancer Cell Lines and Chemically Induced Cancers by Targeting PI3K

(2013) M.-S. Kim et al.   Cancer Prevention Research

In silicoTarget Fishing for the Potential Targets and Molecular Mechanisms of Baicalein as an Antiparkinsonian Agent: Discovery of the Protective Effects on NMDA Receptor-Mediated Neurotoxicity

(2013) Li Gao et al.   Chemical Biology & Drug Design

Calmodulin as a Potential Target by Which Berberine Induces Cell Cycle Arrest in Human Hepatoma Bel7402 Cells

(2013) Chao Ma et al.   Chemical Biology & Drug Design

Computational Drug Repositioning: From Data to Therapeutics

(2013) M R Hurle et al.   CLINICAL PHARMACOLOGY & THERAPEUTICS

Binding Site Detection and Druggability Prediction of Protein Targets for Structure- Based Drug Design

(2013) Yaxia Yuan et al.   CURRENT PHARMACEUTICAL DESIGN

Enhancing Molecular Shape Comparison by Weighted Gaussian Functions

(2013) Xin Yan et al.   Journal of Chemical Information and Modeling

A combined molecular docking-based and pharmacophore-based target prediction strategy with a probabilistic fusion method for target ranking

(2013) Guo-Bo Li et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Searching of protein targets for alpha lipoic acid

(2013) Wilson Maldonado-Rojas et al.   JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY

Target identification and mechanism of action in chemical biology and drug discovery

(2013) Monica Schenone et al.   Nature Chemical Biology

DrugBank 4.0: shedding new light on drug metabolism

(2013) Vivian Law et al.   NUCLEIC ACIDS RESEARCH

High-throughput identification of off-targets for the mechanistic study of severe adverse drug reactions induced by analgesics

(2013) Jian-Bo Pan et al.   TOXICOLOGY AND APPLIED PHARMACOLOGY

Computational methods for drug design and discovery: focus on China

(2013) Mingyue Zheng et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

Wentilactone B induces G2/M phase arrest and apoptosis via the Ras/Raf/MAPK signaling pathway in human hepatoma SMMC-7721 cells

(2013) Z Zhang et al.   Cell Death & Disease

Target fishing and docking studies of the novel derivatives of aryl-aminopyridines with potential anticancer activity

(2012) Slavica Erić et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Clarifying off-target effects for torcetrapib using network pharmacology and reverse docking approach

(2012) Shengjun Fan et al.   BMC Systems Biology

Pathway-pathway network-based study of the therapeutic mechanisms by which salvianolic acid B regulates cardiovascular diseases

(2012) Li Ye et al.   CHINESE SCIENCE BULLETIN

Freely Accessible Databases of Commercial Compounds For High- Throughput Virtual Screenings

(2012) Armenio Jorge Moura Barbosa et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Protein–Ligand-Based Pharmacophores: Generation and Utility Assessment in Computational Ligand Profiling

(2012) Jamel Meslamani et al.   Journal of Chemical Information and Modeling

The ChEBI reference database and ontology for biologically relevant chemistry: enhancements for 2013

(2012) Janna Hastings et al.   NUCLEIC ACIDS RESEARCH

idTarget: a web server for identifying protein targets of small chemical molecules with robust scoring functions and a divide-and-conquer docking approach

(2012) Jui-Chih Wang et al.   NUCLEIC ACIDS RESEARCH

Therapeutic Effects of Astragaloside IV on Myocardial Injuries: Multi-Target Identification and Network Analysis

(2012) Jing Zhao et al.   PLoS One

New Features that Improve the Pharmacophore Tools from Accelrys

(2011) Jon Sutter et al.   Current Computer-Aided Drug Design

A Comparative Reverse Docking Strategy to Identify Potential Antineoplastic Targets of Tea Functional Components and Binding Mode

(2011) Rong Zheng et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

In Silico Approaches:Prediction of Biological Targets for Fullerene Derivatives

(2011) ShailendraK. Gupta et al.   Journal of Biomedical Nanotechnology

ReverseScreen3D: A Structure-Based Ligand Matching Method To Identify Protein Targets

(2011) Sarah L. Kinnings et al.   Journal of Chemical Information and Modeling

Robust Scoring Functions for Protein–Ligand Interactions with Quantum Chemical Charge Models

(2011) Jui-Chih Wang et al.   Journal of Chemical Information and Modeling

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

(2011) Weiqiang Lu et al.   JOURNAL OF MEDICINAL CHEMISTRY

An inverse docking approach for identifying new potential anti-cancer targets

(2011) Sam Z. Grinter et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Identification of Molecular Target Proteins in Berberine-treated Cervix Adenocarcinoma HeLa Cells by Proteomic and Bioinformatic Analyses

(2011) Binan Lu et al.   PHYTOTHERAPY RESEARCH

Clarifying the signal network of salvianolic acid B using proteomic assay and bioinformatic analysis

(2011) Li-Xing Feng et al.   PROTEOMICS

An overview of human protein databases and their application to functional proteomics in health and disease

(2011) YanQiong Zhang et al.   Science China-Life Sciences

Insight into potential toxicity mechanisms of melamine: An in silico study

(2011) Chao Ma et al.   TOXICOLOGY

Fast and effective identification of the bioactive compounds and their targets from medicinal plants via computational chemical biology approach

(2011) Shoude Zhang et al.   MedChemComm

Theoretical targets for TCDD: A bioinformatics approach

(2010) Jesús Olivero-Verbel et al.   CHEMOSPHERE

Inclusion of Solvation and Entropy in the Knowledge-Based Scoring Function for Protein−Ligand Interactions

(2010) Sheng-You Huang et al.   Journal of Chemical Information and Modeling

Extended-Connectivity Fingerprints

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

ElectroShape: fast molecular similarity calculations incorporating shape, chirality and electrostatics

(2010) M. Stuart Armstrong et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Structure-Based Approaches to Target Fishing and Ligand Profiling

(2010) Didier Rognan   Molecular Informatics

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

(2010) Xiaofeng Liu et al.   NUCLEIC ACIDS RESEARCH

Flexible ligand docking using conformational ensembles

(2010) David M. Lorber et al.   PROTEIN SCIENCE

Cytotoxicity of berberine on human cervical carcinoma HeLa cells through mitochondria, death receptor and MAPK pathways, and in-silico drug-target prediction

(2010) Binan Lu et al.   TOXICOLOGY IN VITRO

Pharmacophore-based virtual screening versus docking-based virtual screening: a benchmark comparison against eight targets

(2009) Zhi Chen et al.   ACTA PHARMACOLOGICA SINICA

[6]-Gingerol Suppresses Colon Cancer Growth by Targeting Leukotriene A4 Hydrolase

(2009) Chul-Ho Jeong et al.   CANCER RESEARCH

Three-Dimensional Pharmacophore Methods in Drug Discovery

(2009) Andrew R. Leach et al.   JOURNAL OF MEDICINAL CHEMISTRY

Predicting new molecular targets for known drugs

(2009) Michael J. Keiser et al.   NATURE

Walking the Interactome for Prioritization of Candidate Disease Genes

(2008) Sebastian Köhler et al.   AMERICAN JOURNAL OF HUMAN GENETICS

PDTD: a web-accessible protein database for drug target identification

(2008) Zhenting Gao et al.   BMC BIOINFORMATICS

Application of Drug Repositioning Strategy to TOFISOPAM

(2008) P. Bernard et al.   CURRENT MEDICINAL CHEMISTRY

SuperPred: drug classification and target prediction

(2008) M. Dunkel et al.   NUCLEIC ACIDS RESEARCH

HMDB: a knowledgebase for the human metabolome

(2008) D. S. Wishart et al.   NUCLEIC ACIDS RESEARCH