Chemistry Development Kit

More testing of renderbasic

PLoS Comput Biol, Vol. 7, No. 12. (29 December 2011), e1002323. Combinatorial therapy is a promising strategy for combating complex disorders due to improved efficacy and reduced side effects. However, screening new drug combinations exhaustively is impractical considering all possible combinations between drugs. Here, we present a novel computational approach to predict drug combinations by integrating molecular and pharmacological data. Specifically, drugs are represented by a set of their properties, such as their targets or indications. By integrating several of these features, we show that feature patterns enriched in approved drug combinations are not only predictive for new drug combinations but also provide insights into mechanisms underlying combinatorial therapy. Further analysis confirmed that among our top ranked predictions of effective combinations, 69% are supported by literature, while the others represent novel potential drug combinations. We believe that our proposed...

Journal of Cheminformatics, Vol. 4, No. 1. (2012), 3. BACKGROUND:Representations of chemical datasets in spreadsheet format are important for ready data assimilation and manipulation. In addition to the normal spreadsheet facilities, chemical spreadsheets need to have visualisable chemical structures and data searchable by chemical as well as textual queries. Many such chemical spreadsheet tools are available, some operating in the familiar Microsoft Excel environment. However, within this group, the performance of Excel is often compromised, particularly in terms of the number of compounds which can usefully be stored on a sheet.SUMMARY:LICSS is a lightweight chemical spreadsheet within Microsoft Excel for Windows. LICSS stores structures solely as Smiles strings. Chemical operations are carried out by calling Java code modules which use the CDK, JChemPaint and OPSIN libraries to provide cheminformatics functionality. Compounds in sheets or charts may be visualised (individually or...

Journal of Computational Biology, Vol. 19, No. 2. (February 2012), pp. 163-174. Yael Silberberg, Assaf Gottlieb, Martin Kupiec, Eytan Ruppin, Roded Sharan

Rename the IteratingMDLReader to IteratingSDFReader

JUnit Version

MDLV2000 Read Atom Parity

MDLV2000 Write Atom Parity

MDLV2000 Read Atom Parity

Added CHARGE functionality to the Mopac7 writer

Informative message when no matching constructor is found

Updated isotope abundance values

Mopac7 read and write support

Minor code clean up in RingSet