SOFTWARE: ADVANCED CHEMISTRY DEVELOPMENT INC. (ACD/LABS)

Advanced Chemistry Development (ACD/Labs) offers several software packages for combinatorial chemistry and general chemistry.

ACD/Combi NMR is a data handling application to integrate experimental NMR data obtained from organic molecules in 96-well plates. This package includes display and correlation of chemical structures to NMR spectral data, it also comes with the ACD/HNMR spectra predictor module for on-screen comparison of spectra, it performs match analysis, it displays information on 96-well plates, and it is compatible with ORACLE database. ACD/Combi NMR can also do data searching based on user-selected NMR signals. For more information on ACD/Combi NMR click here. To view an online slide show about ACD/Combi NMR click here.

ACD also has available online the following information in pdf format:

• "NMR Prediction Software and Tubeless NMR -An Analytical Tool for the Screening of Combinatorial Libraries"
• "High Throughput Screening Software Tools for Analytical Spectroscopy".

For virtual library data analysis screening ACD has available 4 modules that run in unattended batch mode:

• ACD/Name Batch: This module imports chemical structures in *.db or *.sdf format, processes large set of molecular structures in batch mode to generate systematic names according to IUPAC rules of nomenclature. For more information on ACD/Name Batch click here.
• ACD/LogP Batch: This module imports chemical structures in *.db or *.sdf format, processes large set of molecular structures in batch mode to calculate logP (octanol/water partition coefficients) values with a ± 0.3 or better accuracy, and it exports results in *.db, *.sdf, and *.txt formats. For more information on ACD/LogP Batch click here.
• ACD/LogD Batch: This module imports chemical structures in *.db or *.sdf format, processes large set of molecular structures in batch mode to predict logD (logP at a determined pH) values, and it exports results in *.db, *.sdf, and *.txt formats. For more information on ACD/LogD Batch click here.
• ACD/pKa Batch: This module imports chemical structures in *.db or *.sdf format, processes large set of molecular structures in batch mode to predict pKa values, and it exports results for analysis. For more information on ACD/pKa Batch click here. (Note: To read the restrictions and limitations of this module click here)

ACD also offers free software for general chemistry applications. For more information on this software click here.