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This article is part of a Supplement: Volume 2 Supplement 1
This article is part of a Supplement: Volume 2 Supplement 1
This article is part of a Supplement: Volume 2 Supplement 1
This article is part of a Supplement: Volume 2 Supplement 1
This article is part of a Supplement: Volume 2 Supplement 1
This article is part of a Supplement: Volume 2 Supplement 1
This article is part of a Supplement: Volume 2 Supplement 1
This article is part of a Supplement: Volume 2 Supplement 1
This article is part of a Supplement: Volume 2 Supplement 1
This article is part of a Supplement: Volume 2 Supplement 1
This article is part of a Supplement: Volume 2 Supplement 1
This article is part of a Supplement: Volume 2 Supplement 1
This article is part of a Supplement: Volume 2 Supplement 1
This article is part of a Supplement: Volume 2 Supplement 1
This article is part of a Supplement: Volume 2 Supplement 1
This article is part of a Supplement: Volume 2 Supplement 1
This article is part of a Supplement: Volume 2 Supplement 1
This article is part of a Supplement: Volume 2 Supplement 1
This article is part of a Supplement: Volume 2 Supplement 1
This article is part of a Supplement: Volume 2 Supplement 1
This article is part of a Supplement: Volume 2 Supplement 1
This article is part of a Supplement: Volume 2 Supplement 1
This article is part of a Supplement: Volume 2 Supplement 1
This article is part of a Supplement: Volume 2 Supplement 1
This article is part of a Supplement: Volume 2 Supplement 1
This article is part of a Supplement: Volume 2 Supplement 1
This article is part of a Supplement: Volume 2 Supplement 1
This article is part of a Supplement: Volume 2 Supplement 1
This article is part of a Supplement: Volume 2 Supplement 1
This article is part of a Supplement: Volume 2 Supplement 1
This article is part of a Supplement: Volume 2 Supplement 1
This article is part of a Supplement: Volume 2 Supplement 1
This article is part of a Supplement: Volume 2 Supplement 1
This article is part of a Supplement: Volume 2 Supplement 1
Previously, we developed a combined dictionary dubbed Chemlist for the identification of small molecules and drugs in text based on a number of publicly available databases and tested it on an annotated corpus...
The virtual screening of large compound databases is an important application of structural-activity relationship models. Due to the high structural diversity of these data sets, it is impossible for machine l...
A molecule editor, that is program for input and editing of molecules, is an indispensable part of every cheminformatics or molecular processing system. This review focuses on a special type of molecule editor...
The topological maximum cross correlation (TMACC) descriptors are alignment-independent 2D descriptors for the derivation of QSARs. TMACC descriptors are generated using atomic properties determined by molecul...
There are three main problems associated with the virtual screening of bioassay data. The first is access to freely-available curated data, the second is the number of false positives that occur in the physica...
PubChem is an important public, Web-based information source for chemical and bioactivity information. In order to provide convenient structure search methods on compounds stored in this database, one mandator...
The identification of promising drug leads from a large database of compounds is an important step in the preliminary stages of drug design. Although shape is known to play a key role in the molecular recognit...
Modern chemistry laboratories operate with a wide range of software applications under different operating systems, such as Windows, LINUX or Mac OS X. Instead of installing software on different computers it ...
Registration, indexing and searching of chemical structures in relational databases is one of the core areas of cheminformatics. However, little detail has been published on the inner workings of search engine...
Detailed experimental three dimensional structures of carbohydrates are often difficult to acquire. Molecular modelling and computational conformation prediction are therefore commonly used tools for three dim...
Molecular docking methods are commonly used for predicting binding modes and energies of ligands to proteins. For accurate complex geometry and binding energy estimation, an appropriate method for calculating ...
Ligand-based virtual screening experiments are an important task in the early drug discovery stage. An ambitious aim in each experiment is to disclose active structures based on new scaffolds. To perform these...
Hydrogen bonds play a major role in the stabilization of protein-ligand complexes. The ability of a functional group to form them depends on the position of its hydrogen atoms. An accurate knowledge of the pos...
Finding one small molecule (query) in a large target library is a challenging task in computational chemistry. Although several heuristic approaches are available using fragment-based chemical similarity searc...
The need to have a quantitative estimate of the uncertainty of prediction for QSAR models is steadily increasing, in part because such predictions are being widely distributed as tabulated values disconnected ...
Since 2004 public cheminformatic databases and their collective functionality for exploring relationships between compounds, protein sequences, literature and assay data have advanced dramatically. In parallel...
