Library

Chemical Weapons

Apr 1, 2014 - Publication
One of the most important business management challenges for chemistry departments in the global life sciences industry is dealing with controlled substance compliance. Controlled substan…

Efficient Heuristics for Maximum Common Substructure Search

Apr 11, 2015 - Publication
Maximum common substructure search is a computationally hard optimization problem with diverse applications in the field of cheminformatics, including similarity search, lead optimization…

Tuning hERG Out: Antitarget QSAR Models for Drug Development

Feb 11, 2014 - Publication
Several non-cardiovascular drugs have been withdrawn from the market due to their inhibition of hERG K+ channels that can potentially lead to severe heart arrhythmia and death. As hERG sa…

Theoretical insight into the antioxidant properties of melatonin and derivatives

Aug 28, 2014 - Publication
Density functional theory calculations on melatonin, metabolites and synthetic derivatives thereof, and a range of other biological antioxidant molecules are presented, with a view to und…

JChem: Java Applets and Modules Supporting Chemical Database Handling from Web Browsers

Jan 25, 2000 - Publication
A Java based development tool for building portable chemical information systems is presented. The system contains applets for constructing web-based interfaces and classes that add struc…
Product group: IT platform toolkit

Extracting and connecting chemical structures from text sources using chemicalize.org

Apr 23, 2013 - Publication
Background Exploring bioactive chemistry requires navigating between structures and data from a variety of text-based sources. While PubChem currently includes approximately 16 million do…

The CARLSBAD Database: A Confederated Database of Chemical Bioactivities

May 21, 2013 - Publication
Many bioactivity databases offer information regarding the biological activity of small molecules on protein targets. Information in these databases is often hard to resolve with certaint…

Making “Real” Molecules in Virtual Space

Jan 13, 2006 - Publication
Predicting “realistic” compounds of given chemical reactions with virtual synthesis tools usually requires the manual intervention of experienced chemists in the enumeration p…

Simple thermodynamic model of unassisted proton shuttle uncoupling and prediction of activity from calculated speciation, lipophilicity, and molecular geometry

Mar 9, 2012 - Publication
A mechanistic model of uncoupling of oxidative phosphorylation by lipophilic weak acids (i.e. proton shuttles) was developed for the purposes of predicting the relative activity of xenobi…

Predicting the Metabolic Pathways of Small Molecules Based on Their Physicochemical Properties

May 11, 2012 - Publication
How to correctly and efficiently map small molecule to its possible metabolic pathway is a meaningful topic to metabonomics research. In this work, a novel approach to address this proble…

A Fragment-Based Method of Creating Small-Molecule Libraries to Target the Aggregation of Intrinsically Disordered Proteins

Feb 29, 2016 - Publication
The aggregation process of intrinsically disordered proteins (IDPs) has been associated with a wide range of neurodegenerative disorders, including Alzheimer’s and Parkinson’s disease…

Synthesis, Anti-HIV Activity Studies, and in silico Rationalization of Cyclobutane-Fused Nucleosides

Jun 13, 2012 - Publication
The present work describes some recent approaches to novel 3-oxabicyclo[3.2.0]heptane-type nucleosides structurally similar to the potent anti-HIV agent stavudine (d4T). To gain knowledge…

Structural Enrichment of HTS Compounds from Available Commercial Libraries

Jan 19, 2012 - Publication
Compounds from 36 commercial supplier libraries and the NCI open database were analysed to address the bias in structural features for the selection of small molecules for high-throughput…

A System for Encoding and Searching Markush Structures

Jul 17, 2012 - Publication
The encoding and searching of generic chemical structures, so-called Markush structures, have received little attention in the literature of late. The ability to encode and search these c…

No Electron Left Behind: A Rule-Based Expert System To Predict Chemical Reactions and Reaction Mechanisms

Aug 31, 2009 - Publication
Predicting the course and major products of arbitrary reactions is a fundamental problem in chemistry, one that chemists must address in a variety of tasks ranging from synthesis design t…

Comparison of Ligand- and Structure-Based Virtual Screening on the DUD Data Set

Jan 30, 2009 - Publication
Several in-house developed descriptors and our in-house docking tool ActDock were compared with virtual screening on the data set of useful decoys (DUD). The results were compared with th…
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