Minimum information about a bioactive entity (MIABE)

Bioactive molecules such as drugs, pesticides and food additives are produced in large numbers by many commercial and academic groups around the world. Enormous quantities of data are generated on the biological properties and quality of these molecules. Access to such data — both on licensed and commercially available compounds, and also on those that fail during development — is crucial for understanding how improved molecules could be developed. For example, computational analysis of aggregated data on molecules that are investigated in drug discovery programmes has led to a greater understanding of the properties of successful drugs. However, the information required to perform these analyses is rarely published, and when it is made available it is often missing crucial data or is in a format that is inappropriate for efficient data-mining. Here, we propose a solution: the definition of reporting guidelines for bioactive entities — the Minimum Information About a Bioactive Entity (MIABE) — which has been developed by representatives of pharmaceutical companies, data resource providers and academic groups.

[1]  Michael Darsow,et al.  ChEBI: a database and ontology for chemical entities of biological interest , 2007, Nucleic Acids Res..

[2]  John P. Overington,et al.  How many drug targets are there? , 2006, Nature Reviews Drug Discovery.

[3]  A. Hopkins,et al.  The druggable genome , 2002, Nature Reviews Drug Discovery.

[4]  Lincoln Stein,et al.  Reactome: a database of reactions, pathways and biological processes , 2010, Nucleic Acids Res..

[5]  David Weininger,et al.  SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules , 1988, J. Chem. Inf. Comput. Sci..

[6]  Gary D Bader,et al.  PSICQUIC and PSISCORE: accessing and scoring molecular interactions , 2011, Nature Methods.

[7]  Giorgio Valle,et al.  The Gene Ontology in 2010: extensions and refinements , 2009, Nucleic Acids Res..

[8]  S. Heller,et al.  An Open Standard for Chemical Structure Representation: The IUPAC Chemical Identifier , 2003 .

[9]  Edgar Jacoby,et al.  An Ontology for Pharmaceutical Ligands and Its Application for in Silico Screening and Library Design. , 2010 .

[10]  Ziding Zhang,et al.  Similarity networks of protein binding sites , 2005, Proteins.

[11]  Gregory D. Schuler,et al.  Database resources of the National Center for Biotechnology Information: update , 2004, Nucleic acids research.

[12]  陈奕欣.  Ongoing and future developments at the Universal Protein Resource , 2011 .

[13]  Lennart Martens,et al.  The PSI formal document process and its implementation on the PSI website , 2007, Proteomics.

[14]  Peter Woollard,et al.  The minimum information required for reporting a molecular interaction experiment (MIMIx) , 2007, Nature Biotechnology.

[15]  Jason E. Stewart,et al.  Minimum information about a microarray experiment (MIAME)—toward standards for microarray data , 2001, Nature Genetics.

[16]  Sharon Munn,et al.  Assessment of additional testing needs under REACH Effects of (Q)SARS, risk based testing and voluntary industry initiatives , 2003 .

[17]  Trixie Wagner,et al.  Spirotetrahydro β-Carbolines (Spiroindolones): A New Class of Potent and Orally Efficacious Compounds for the Treatment of Malaria , 2010, Journal of medicinal chemistry.

[18]  Henning Hermjakob,et al.  Minimum information about a protein affinity reagent (MIAPAR) , 2010, Nature Biotechnology.

[19]  Gary D Bader,et al.  BMC Biology BioMed Central , 2007 .

[20]  Ross D. King,et al.  An Ontology for Description of Drug Discovery Investigations , 2010, J. Integr. Bioinform..

[21]  Stephen E. Stein,et al.  The IUPAC Chemical Identifier | NIST , 2002 .

[22]  John P. Overington,et al.  The genome of the blood fluke Schistosoma mansoni , 2009, Nature.

[23]  X. Barril,et al.  Understanding and predicting druggability. A high-throughput method for detection of drug binding sites. , 2010, Journal of medicinal chemistry.

[24]  Martin Serrano,et al.  Nucleic Acids Research Advance Access published October 18, 2007 ChemBank: a small-molecule screening and , 2007 .

[25]  P. Hajduk,et al.  Predicting protein druggability. , 2005, Drug discovery today.

[26]  Nigel W. Hardy,et al.  Promoting coherent minimum reporting guidelines for biological and biomedical investigations: the MIBBI project , 2008, Nature Biotechnology.

[27]  James Inglese,et al.  Reporting data from high-throughput screening of small-molecule libraries. , 2007, Nature chemical biology.

[28]  Thomas A. Halgren,et al.  Identifying and Characterizing Binding Sites and Assessing Druggability , 2009, J. Chem. Inf. Model..