Advanced Structure-handling Tools

Due to the sophistication in techniques of combinatorial chemistry, availability of high-throughput screening data, and computational power, there is a need to develop advanced stmcture-handling methods for fast processing of data [76], Some of the efforts in this direction are highlighted below. 

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M. Baroni, G. Cstantino, D. Cruciani, G. Riganelli, R. Valigi and S. dementi. Generating Optimal Linear PLS Estimations (GOLPE) An Advanced Chem-ometric Tool for Handling 3D-QSAR Problems, Quantitative Structure-Activity-Relationships, 12 (1993), 9-20. 

A problem CAS intends to address is that different software is now used to handle chemical structures for different purposes. Ideally, one set of software would handle chemical structure input and storage serving the multiple purposes of substance registration, publication in ACS services and in STN International, and structure query input to STN International. The emerging graphics standards and advances in graphics tools will help CAS solve the problem. 

Baroni, M., Costantino, G., Cruciani, G., Riganelli, D., Valigi, R. and Clementi, S. (1993) Generating optimal linear PLS estimations (GOLPE) an advanced chemometric tool for handling 3D-QSAR problems. Quantitative Structure-Activity Relationships, 12, 9-20. 

Density functional theory (DFT) is today a very powerful tool in the study of electronic structures of molecules. Advancements in DFT, in particular the development of Becke s 3-parameter functional (B3LYP), together with the nearly exponential growth of computer power, have made it possible to treat ever larger systems at a reasonable level of accuracy. Using the B3LYP with a medium-sized basis set, one can routinely handle systems containing more than 100 atoms today, a development that has opened the door for many applications. One of the fields that quantum chemical methods have had very positive impacts on in recent years is the study of enzymatic reaction mechanisms. 

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