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This article is part of a Supplement: Volume 6 Supplement 1
This article is part of a Supplement: Volume 6 Supplement 1
This article is part of a Supplement: Volume 6 Supplement 1
This article is part of a Supplement: Volume 6 Supplement 1
This article is part of a Supplement: Volume 6 Supplement 1
This article is part of a Supplement: Volume 6 Supplement 1
This article is part of a Supplement: Volume 6 Supplement 1
This article is part of a Supplement: Volume 6 Supplement 1
This article is part of a Supplement: Volume 6 Supplement 1
This article is part of a Supplement: Volume 6 Supplement 1
This article is part of a Supplement: Volume 6 Supplement 1
This article is part of a Supplement: Volume 6 Supplement 1
This article is part of a Supplement: Volume 6 Supplement 1
This article is part of a Supplement: Volume 6 Supplement 1
This article is part of a Supplement: Volume 6 Supplement 1
This article is part of a Supplement: Volume 6 Supplement 1
This article is part of a Supplement: Volume 6 Supplement 1
This article is part of a Supplement: Volume 6 Supplement 1
This article is part of a Supplement: Volume 6 Supplement 1
This article is part of a Supplement: Volume 6 Supplement 1
This article is part of a Supplement: Volume 6 Supplement 1
This article is part of a Supplement: Volume 6 Supplement 1
This article is part of a Supplement: Volume 6 Supplement 1
This article is part of a Supplement: Volume 6 Supplement 1
This article is part of a Supplement: Volume 6 Supplement 1
This article is part of a Supplement: Volume 6 Supplement 1
This article is part of a Supplement: Volume 6 Supplement 1
This article is part of a Supplement: Volume 6 Supplement 1
This article is part of a Supplement: Volume 6 Supplement 1
This article is part of a Supplement: Volume 6 Supplement 1
This article is part of a Supplement: Volume 6 Supplement 1
This article is part of a Supplement: Volume 6 Supplement 1
In the European Union, medicines are authorised for some rare disease only if they are judged to be dissimilar to authorised orphan drugs for that disease. This paper describes the use of 2D fingerprints to sh...
Few environments have been developed or deployed to widely share biomolecular simulation data or to enable collaborative networks to facilitate data exploration and reuse. As the amount and complexity of data ...
The Chemistry Development Kit (CDK) is an open source Java library for manipulating and processing chemical information. A key aspect in handling chemical structures is the determination of the chemical rings....
An important step in the reconstruction of a metabolic network is annotation of metabolites. Metabolites are generally annotated with various database or structure based identifiers. Metabolite annotations in ...
With the rapid development of high-throughput genomic technologies and the accumulation of genome-wide datasets for gene expression profiling and biological networks, the impact of diseases and drugs on gene e...
In order to exploit the vast body of currently inaccessible chemical information held in Electronic Laboratory Notebooks (ELNs) it is necessary not only to make it available but also to develop protocols for d...
Cardiovascular disease (CVD) is the leading cause of death and associates with multiple risk factors. Herb medicines have been used to treat CVD long ago in china and several natural products or derivatives (e...
Virtual screening in the form of similarity rankings is often applied in the early drug discovery process to rank and prioritize compounds from a database. This similarity ranking can be achieved with structur...
‘Phylogenetic trees’ are commonly used for the analysis of chemogenomics datasets and to relate protein targets to each other, based on the (shared) bioactivities of their ligands. However, no real assessment ...
Research in organic chemistry generates samples of novel chemicals together with their properties and other related data. The involved scientists must be able to store this data and search it by chemical struc...
Multiple validation techniques (Y-scrambling, complete training/test set randomization, determination of the dependence of R2test on the number of randomization cycles, etc.) aimed to improve the reliability of t...
While a number of programs and web-based applications are available for the interactive display of 3-dimensional molecular structures, few of these provide the ability to edit these structures. For this reason...
The IUPAC International Chemical Identifier (InChI) provides a method to generate a unique text descriptor of molecular structures. Building on this work, we report a process to generate a unique text descript...
To study the chemical determinants of small molecule transport inside cells, it is crucial to visualize relationships between the chemical structure of small molecules and their associated subcellular distribu...
Fingerprint similarity is a common method for comparing chemical structures. Similarity is an appealing approach because, with many fingerprint types, it provides intuitive results: a chemist looking at two mo...
While a large body of work exists on comparing and benchmarking descriptors of molecular structures, a similar comparison of protein descriptor sets is lacking. Hence, in the current work a total of 13 amino a...
While a large body of work exists on comparing and benchmarking of descriptors of molecular structures, a similar comparison of protein descriptor sets is lacking. Hence, in the current work a total of 13 diff...
2D diagrams are widely used in the scientific literature to represent interactions between ligands and biomacromolecules. Such schematic diagrams are very helpful to better understand the chemical interactions...
