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Compound Collections (compound + collection)

Distribution by Scientific Domains
Chemistry85%

Selected Abstracts

Performance Evaluation of the Scent Transfer UnitÔ (STU-100) for Organic Compound Collection and Release

JOURNAL OF FORENSIC SCIENCES, Issue 4 2006
Brian A. Eckenrode Ph.D.
ABSTRACT: The Scent Transfer UnitÔ (STU-100) is a portable vacuum that uses airflow through a sterile gauze pad to capture a volatiles profile over evidentiary items for subsequent canine presentation to assist law enforcement personnel. This device was evaluated to determine its ability to trap and release organic compounds at ambient temperature under controlled laboratory conditions. Gas chromatography-mass spectrometry (GC-MS) analyses using a five-component volatiles mixture in methanol injected directly into a capture pad indicated that compound release could be detected initially and 3 days after the time of collection. Additionally, 15 compounds of a 39-component toxic organic gaseous mixture (10,1000 parts per billion by volume [p.p.b.v]) were trapped, released, and detected in the headspace of a volatiles capture pad after being exposed to this mixture using the STU-100 with analysis via GC-MS. Component release efficiencies at ambient temperature varied with the analyte; however, typical values of c. 10% were obtained. Desorption at elevated temperatures of reported human odor/scent chemicals and colognes trapped by the STU-100 pads was measured and indicated that the STU-100 has a significant trapping efficiency at ambient temperature. Multivariate statistical analysis of subsequent mass spectral patterns was also performed. [source]

Relational Database Driven Two-Dimensional Chemical Graph Analysis

CHEMICAL BIOLOGY & DRUG DESIGN, Issue 3 2006
Steven J. Wilkens
This manuscript presents a method for pre-computing and storing molecular features or ,,scaffolds'' that can be used for rapid clustering of diverse compound sets within the context of a relational database based on hierarchies of scaffold structures. In addition, a method for rapid structure-based profiling of a large compound collection is demonstrated. Pre-organizing compounds by shared structural features in this way facilitates the merger of chemical features and biological data within a relational database. [source]

From Molecular Shape to Potent Bioactive Agents I: Bioisosteric Replacement of Molecular Fragments

CHEMMEDCHEM, Issue 1 2009
Ewgenij Proschak
Ligand-based virtual screening: By means of shape- and pharmacophore-based virtual screening, a potent PPAR,-selective activator was identified from a large compound collection with minimal experimental effort. This compound represents a scaffold-hop from known PPAR agonists and provides proof-of-concept for a novel ligand-based virtual screening approach. [source]

Synthesis and Quality Control of Thiol Tagged Compound Libraries for Chemical Microarrays

MOLECULAR INFORMATICS, Issue 11 2006
Sabine Maier
Abstract A method for the synthesis and quality control of compound collections containing reactive thiol functions was developed. Such libraries form the basis for the construction of chemical microarrays to be used in fragment-based screening. Amino-modified polymer membranes fixed into the wells of microtiter plates were used as the solid phase for the nanomole-scale synthesis of a thiol-tagged small molecule library using a spatial one-compound/one-well strategy. A thiolselective Liquid Chromatography-Mass Spectroscopy (LC-MS) protocol of each compound before attachment to the microarray surface was established, allowing an exact determination of compound purity and concentration. The established synthesis and quality control method is an important prerequisite for an accurate read-out of the array compound,target interaction data, and simplifies the usage of small molecule microarrays for low affinity screening. [source]

Status of HTS Data Mining Approaches

MOLECULAR INFORMATICS, Issue 4 2004
Alexander Böcker
Abstract High-throughput screening of large compound collections results in large sets of data. This review gives an overview of the most frequently employed computational techniques for the analysis of such data and the establishment of first QSAR models. Various methods for descriptor selection, classification and data mining are discussed. Recent trends include the application of kernel-based machine learning methods for the design of focused libraries and compilation of target-family biased compound collections. [source]

An Information-Theoretic Approach to Descriptor Selection for Database Profiling and QSAR Modeling

MOLECULAR INFORMATICS, Issue 5 2003
Jeffrey
Abstract In order to rationalize the selection of molecular descriptors for QSAR and other applications, we have adapted the Shannon entropy concept that was originally developed in digital communication theory. The approach has been extended to facilitate the large-scale analysis of molecular descriptors and their information content in diverse compound databases. This has enabled us to identify descriptors with consistently high information content. Furthermore, it has been possible to select descriptors that are sensitive to systematic property differences in diverse compound collections (synthetic compounds, natural products, drug-like molecules, or drugs) and, in addition, to quantify such database-specific differences. Selection of descriptors based on information content has been proven useful for binary QSAR analysis. In this review, we describe the principles of entropy-based descriptor selection and discuss different applications. [source]

Target-Family-Oriented Focused Libraries for Kinases,Conceptual Design Aspects and Commercial Availability

CHEMBIOCHEM, Issue 3 2005
Olaf Prien Dr.
Tailor-made libraries may increase the likelihood of identifying potential lead candidates in early drug-discovery phases. That at least 12 commercial vendors offer their services in providing compound collections of tentative kinase inhibitors reflects the growing interest in kinases within the pharmaceutical industry. Some conceptual design approaches for focused library design for the kinase family are reviewed, and the design concepts of these commercialized libraries is discussed. [source]