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At least 181 records · Page 10Linked to original sources
PubMed2005

A structurally diverse heterocyclic library: a benzothiazepine-fused beta-lactam library derived from reaction of 2,3-dihydro-1,5-benzothiazepines and acyl chlorides: synthesis and stereochemistry.

A 1H-azeto[2,1-d][1,5]benzothiazepin-1-one, beta-lactam derivatives of dihydrobenzothiazepines library derived from reactions of 2,4-disubstituted 2,3-dihydro-1,5-benzothiazepines and acyl chlorides, including phthalimidoacetyl chloride, chloroacetyl chloride, dichloroacetyl chloride and phenoxyacetyl chloride, was built up through parallel solution-phase synthesis. Stereochemistry of 1H-azeto[2,1-d][1,5]benzothiazepin-1-ones in the reaction process is discussed.

Benzothiadiazines↗
PubMed2001

Library of FT-Raman spectra of pigments, minerals, pigment media and varnishes, and supplement to existing library of Raman spectra of pigments with visible excitation.

Sixty pigments, minerals and media have been analysed by Fourier-transform Raman (FT-Raman) microscopy in order to assemble a database of reference FT-Raman spectra for scientists working at the Arts-Science interface. An earlier library of Raman spectra compiled using visible excitation has been extended by the addition of 22 further reference spectra obtained with 780.0, 647.1, 632.8 and/or 514.5 nm excitation. The relative merits of 1064 nm and visible excitation are discussed.

Databases, Factual↗
PubMedDate not supplied

High-throughput purification of combinatorial libraries II: Automated separation of single diastereomers from a 4-amido-pyrrolidone library containing intentional diastereomer pairs.

A 4-amido-pyrrolidone library that was intentionally synthesized as pairs of diastereomers was produced by solution-phase parallel syntheses and purified by an automated high-throughput purification system. A total of 2592 4-amido-pyrrolidinones were ultimately isolated as single diastereomers from a matrix of 1920 syntheses. After the four-step synthesis and HPLC purification, the average yield of a single diastereomer was 36.6%. The average chemical purity was >90%, and the average diastereomeric purity was >87%. The choice of chiral amines used to make amides with heterocyclic acid chlorides had a dramatic effect on success. Analysis of the relationship between amines used for synthesis and the diastereomeric separation showed that amides made from chiral 1,2-amino alcohols gave superior separation to amides from chiral morpholines. The presence of a hydrogen bond donor on the amide side chain seems to be required for a better diastereomeric separation.

Journal Article↗
PubMedDate not supplied

Rational combinatorial library design. 3. Simulated annealing guided evaluation (SAGE) of molecular diversity: a novel computational tool for universal library design and database mining.

We have developed a novel method for molecular diversity sampling called SAGE (simulated annealing guided evaluation of molecular diversity). Compounds in chemical databases or virtual combinatorial libraries are conventionally represented as points in multidimensional descriptor space. The SAGE algorithm selects a desired number of optimally diverse points (compounds) from a database. The diversity of a subset of points is measured by a specially designed diversity function, and the most diverse subset is selected using Simulated Annealing (SA) as the optimization tool. Application of SAGE to two simulated data sets of randomly distributed points in two-dimensional space afforded diverse and representative selection as judged by visual inspection. SAGE was also applied, in comparison with random sampling, to two other simulated data sets with points distributed among many clusters. We found that SAGE sampling covered significantly more clusters than the random sampling. By defining a fraction of data points as active, we also compared SAGE with random sampling in terms of hit rates. We showed that when the percentage of active points was low, the hit rates obtained by SAGE were always higher than those obtained by random sampling. When the percentage of active points was high, the performance of SAGE, in terms of individual hit rates, depended upon the data structure. However, in all cases, SAGE performed better than random sampling when cluster hit rates were used as the criterion.

Algorithms↗