Manually curated systems pharmacology solution


  • Previously described compounds
  • Newly isolated compounds
  • Newly synthesized compounds
  • Compound libraries

Intended for

  • BioChem Informatician
  • Medicinal Chemist
  • Pharmacologist


MetaDrug™  is a leading systems pharmacology solution that incorporates extensive manually curated information on biological effects of small molecule compounds. Predictive and analytical algorithms look at chemical compounds from different angles in one integrated workflow are available for:

Individual previously described compounds to look up their known information and predict currently unknown properties

Individual newly synthesized or isolated compounds to predict their properties from its structures

Compound libraries to extract known and predict new properties of individual compounds and perform their comparison and prioritization


  • More than 70 QSAR models to predict compound toxicity, ADME properties and therapeutic activity
  • More than 160 metabolic rules for metabolite predictions
  • More than 1,400 interactive canonical pathway maps capturing nearly 200,000 human, mouse, and rat fine metabolic and signaling canonical pathways depicted based on consensus literature findings
  • More than one million interactions of proteins with other proteins, DNA, RNA, metabolites, and xenobiotics
  • Thousands of disease biomarkers
  • Nearly 700,000 compounds with targets and bioactivity information
  • More than 9,000 metabolic reactions
  • More than 7,200 drugs and 5,000 endogenous metabolites
  • Millions of synonyms resolved for genes, proteins, and compounds
  • Protein complexes and protein families in human, mouse, and rat


  • Find known and predict possible targets of small molecules
  • Find biological pathways affected by small molecules
  • Predict indications your drug may be active for
  • Discover biomarkers of drug efficacy
  • Predict compound metabolites, ADME properties and side effects

Hardware Requirements Client (for web portal and in-house installations)

  • P4 CPU and 1GB RAM
  • Internet Explorer 6.0 or higher
  • Adobe Flash Player 8 or higher

ChemDraw ActiveX / Plugin Net 9.0 Download Edition Server (for in-house installations)

  • 2 or more P4/XEON CPU’s with 4GB of RAM recommended
  • 3.2 GHz CPU and higher recommended
  • SCSI HDD with minimum of 250GB of storage is recommended
  • RAID recommended
  • RedHat Enterprise Linux 3, 4 or 5.1
    SuSE 9.2; CentOS 4.4
  • Oracle 10.2 DBMS and client tools
  • Supports x86-64bit architecture

Case Study

MetaDrug Case Study

Thomson Reuters Scientific Solutions: Molecular Understanding of Resveratrol in the mimicking of caloric restriction and the modulation of obesity biomarkers

 * Systems Toxicology Module

Download Fact Sheet

Fact Sheets