Search Results for "chemical drug synthesis"

... it a valuable tool for Computer-Aided Drug Design. PyRx also includes chemical spreadsheet-like functionality and powerful visualization engine that are essential for Rational Drug Design. Please visits PyRx home page to learn more about PyRx and watch videos on how to use it.

OpenVigil provides a webinterface to analyse pharmacovigilance data, i.e., spontanous or systematic collections of treatments (drugs) and observed adverse events ("drug side effects"). FDA Adverse Event Reporting System (AERS) and other pharmacovigilance data (e.g., Canadian or German) are supported. The OpenVigil web-based analysis tools offer several analysis modes like extraction, filtering, mining of data and analyses via measurements of disproportionality like proportional reporting ratio...

.... (Postgres and Oracle have been tested). The two applications have been initially developed for small molecule drug discovery research. However, they can be extended for use in other data domains.

A GUI application which estimates toxic hazard of chemical compounds. The latest version includes the following toxicity prediction modules: -Cramer rules (oral toxicity) -Toxicity mode of action via Verhaar scheme -Skin irritation and Eye irritation prediction -Benigni / Bossa rulebase for mutagenicity and carcinogenicity prediction -START biodegradation and persistence prediction -Skin sensitisation reactivity domain -Kroes TTC Decision tree -SMARTCyp - Cytochrome P450-Mediated Drug...

Sharing lists of molecular structures with associated chemical properties is a common task in computer-aided drug design and medicinal chemistry. WebChem Viewer is a simple, free, open-source program that generates HTML-formatted output that can be viewed in any modern web browser, on any operating system (including mobile), without requiring the installation of additional software. The output can also be easily incorporated into existing web pages. WebChem Viewer is released under the FreeBSD...

.... Additional tools will be deposited here as time permits. About the developer: Gerald Lushington is a computational scientist with primary interests in chemical informatics, structural biology, drug discovery and molecular modeling. He performs fee-for-service consulting in these areas, as well as data mining and technical writing.

NanoHive is a modular simulator used for modelling the physical world at a nanometer scale. The intended purpose of the simulator is to act as a tool for the study and development of nanotech entities. The project will also focus on the simulation of complex biological applications such as Targeted Drug Delivery by simulating nanowires, magnetic nanoparticles and others. Updates will follow from January 2017.

...: Synthesis-Decompostion Reaction Chain Reaction Nuclear Chemical Reaction Lodka Model Brusselator Model Furthermore, the Stochastic approach can be computed by several stochastic simulation algorithms. The DetStoch package offers four stochastic algorithms that use probability functions simulated via Monte Carlo methods: Gillespie's Direct Method, Gillespie's First Reaction Method, Bruck and Gibson Next Reaction Method and Tau-Leaping Method.

ORganic VIrtual Library (ORVIL) –A COMBINATORIAL LIBRARY CONSTRUCTION BASED ON ORGANIC CONSTITUENTS AND WITHOUT SCAFFOLD HOPPING Abstract Rapid construction of virtual combinatorial library is a prerequisite for in silico library enumeration and design. ORganic VIrtual Library (ORVIL) is a perl program to generate a combinatorial library using most frequently observed 200 organic substituents. It is designed to explore the organic chemical space in the given query structure without...

OFF-TARGET PIPELINE is a platform intended to carry out a recently introduced chemical systems biology approach for secondary target identification, but may also be useful to other applications in bioinformatics and drug discovery.