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The use of 3-D similarity techniques in the analysis of biological data and virtual screening is pervasive, but what is a biologically meaningful 3-D similarity value? Can one find statistically significant se...
PubChem provides a 3-D neighboring relationship, which involves finding the maximal shape overlap between two static compound 3-D conformations, a computationally intensive step. It is highly desirable to avoi...
Due to recent advances in data storage and sharing for further data processing in predictive toxicology, there is an increasing need for flexible data representations, secure and consistent data curation and a...
The performance of 3D-based virtual screening similarity functions is affected by the applied conformations of compounds. Therefore, the results of 3D approaches are often less robust than 2D approaches. The a...
We present a machine learning approach to the problem of protein ligand interaction prediction. We focus on a set of binding data obtained from 113 different protein kinases and 20 inhibitors. It was attained ...
The comparative two-dimensional graphical representation of protein-ligand complex series featuring different ligands bound to the same active site offers a quick insight in their binding mode differences. In ...
Over the past several centuries, chemistry has permeated virtually every facet of human lifestyle, enriching fields as diverse as medicine, agriculture, manufacturing, warfare, and electronics, among numerous ...
There is an abundance of information about drugs available on the Web. Data sources range from medicinal chemistry results, over the impact of drugs on gene expression, to the outcomes of drugs in clinical tri...
The AMBIT web services package is one of the several existing independent implementations of the OpenTox Application Programming Interface and is built according to the principles of the Representational State...
The primary method for scientific communication is in the form of published scientific articles and theses which use natural language combined with domain-specific terminology. As such, they contain free owing...
The diversity and the largely independent nature of chemical research efforts over the past half century are, most likely, the major contributors to the current poor state of chemical computational resource an...
Since the classic Hopkins and Groom druggable genome review in 2002, there have been a number of publications updating both the hypothetical and successful human drug target statistics. However, listings of re...
PubChem is a free and open public resource for the biological activities of small molecules. With many tens of millions of both chemical structures and biological test results, PubChem is a sizeable system wit...
Virtual (computational) screening is an increasingly important tool for drug discovery. AutoDock is a popular open-source application for performing molecular docking, the prediction of ligand-receptor interac...
This article is part of a Supplement: Volume 3 Supplement 1
This article is part of a Supplement: Volume 3 Supplement 1
This article is part of a Supplement: Volume 3 Supplement 1
This article is part of a Supplement: Volume 3 Supplement 1
This article is part of a Supplement: Volume 3 Supplement 1
This article is part of a Supplement: Volume 3 Supplement 1
This article is part of a Supplement: Volume 3 Supplement 1
This article is part of a Supplement: Volume 3 Supplement 1
This article is part of a Supplement: Volume 3 Supplement 1
This article is part of a Supplement: Volume 3 Supplement 1
This article is part of a Supplement: Volume 3 Supplement 1
This article is part of a Supplement: Volume 3 Supplement 1
This article is part of a Supplement: Volume 3 Supplement 1
This article is part of a Supplement: Volume 3 Supplement 1
This article is part of a Supplement: Volume 3 Supplement 1
This article is part of a Supplement: Volume 3 Supplement 1
This article is part of a Supplement: Volume 3 Supplement 1
This article is part of a Supplement: Volume 3 Supplement 1
This article is part of a Supplement: Volume 3 Supplement 1
This article is part of a Supplement: Volume 3 Supplement 1
This article is part of a Supplement: Volume 3 Supplement 1
This article is part of a Supplement: Volume 3 Supplement 1
This article is part of a Supplement: Volume 3 Supplement 1
This article is part of a Supplement: Volume 3 Supplement 1
This article is part of a Supplement: Volume 3 Supplement 1
This article is part of a Supplement: Volume 3 Supplement 1
This article is part of a Supplement: Volume 3 Supplement 1
This article is part of a Supplement: Volume 3 Supplement 1
This article is part of a Supplement: Volume 3 Supplement 1
This article is part of a Supplement: Volume 3 Supplement 1
This article is part of a Supplement: Volume 3 Supplement 1
This article is part of a Supplement: Volume 3 Supplement 1
This article is part of a Supplement: Volume 3 Supplement 1
This article is part of a Supplement: Volume 3 Supplement 1
This article is part of a Supplement: Volume 3 Supplement 1
