Combinatorial chemistry databases

Databases such as the NIST Mass Spectral Library (107,216 organic compounds, 5,943 duplicates or stereoisomeric pairs detected in the 1998 version) or the Maybridge Combinatorial Chemistry Database (MayDec02CCeus, 13,410 compounds with 19 duplicates) were processed by MOLGEN-CID. 

Certain arrangements of atoms ( functional group ) can often be associated with certain types of properties. Simple examples such as ketones, aldehydes, amines, etc., are well known. The chemistry of the molecule can often be classified in accordance with the subunits, in particular with respect to reactivity. This idea has many consequences, as diverse as the organizational principles in chemical textbooks on the one hand and the automation methodology of mass screening on the other (see Combinatorial Chemistry Databases, Section 5.3.4). 

Nowadays a broad range of methods is available in the field of chemoinfor-matics. These methods will have a growing impact on drug design. In particular, the discovery of new lead structures and their optimization will profit by virtual saeening [17, 66, 100-103]. The huge amounts of data produced by HTS and combinatorial chemistry enforce the use of database and data mining techniques. 

The second method for mixture analysis is the use of specialized software together with spectral databases. We have developed a mixture analysis program AMIX for one- and multidimensional spectra. The most important present applications are the field of combinatorial chemistry and toxicity screening of medical preparations in the pharmaceutical industry. An important medical application is screening of newborn infants for inborn metabolic errors. 

Combinatorial chemistry and HT E are powerful tools in the hands of a scient ist, as they are a source for meaningful consistent records of data that would be hard to obtain via conventional methods within a decent timeframe. This blessing of fast data acquisition can turn into a curse if the experimentalist does not take precautions to carefully plan the experiments ahead and the means of handling the data and analyzing them afterwards. The two essential elements that ensure a successful execution of ambitious projects on a rational and efficient basis are, therefore, tools that enable the scientist to carefully plan experiments and get the most out of the minimum number of experiments in combination with the possibility of fast and reliable data retrieval from databases. Therefore, experimental planning and data management are complementary skillsets for the pre- and post experimental stages. 

The SHAPES Linking Library was designed to facilitate the use of combinatorial chemistry to follow up screening hits [11]. This library consists primarily of commercially available compounds containing two drug-like scaffolds connected by a linkage that is synthetically accessible. To construct this library, a database of commercially available compounds was filtered to select for drug-likeness and the presence of the desired molecular... 

Key Words Chemoinformatics databases information systems web-based tools computational tools combinatorial chemistry. 

Which of the following techniques is/are significantly increasing the number of potential lead compounds a combinatorial chemistry b computer databases c high-throughput screening d identification of pharmacophores e all of the above. 

Here, we would like to briefly discuss basic peculiarities of the solid matrices, the various categories of linkers and some reaction types of established significance for combinatorial chemistry. For more comprehensive compilations of solid-phase reactions, the reader is referred to specific reviews [1-5] and commercial electronic databases (e.g. SPORE [6] or SPS [7]). 

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