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Related Concept Videos

Drug Discovery: Overview01:26

Drug Discovery: Overview

Drug discovery is a multifaceted process involving extensive screening, testing, and optimization of lead compounds to identify potential new drugs for therapeutic use. It combines several approaches, including screening large numbers of natural products, chemical modification of known active molecules, identification of new drug targets, and rational design based on biological mechanisms and drug-receptor structure. These approaches are carried out in both academic research laboratories and...
iChip01:24

iChip

The cultivation of environmental microorganisms has long been hindered by the inability to replicate complex native conditions in vitro. The isolation chip (iChip) addresses this limitation by facilitating the growth of previously uncultivable microorganisms through in situ incubation. Designed for high-throughput microbial cultivation, the iChip comprises hundreds of microchambers, each capable of housing a single microbial cell. These microchambers are loaded with a mixture of molten agar and...
DNA Microarrays02:34

DNA Microarrays

Microarrays are high-throughput and relatively inexpensive assays that can be automated to analyze large quantities of data at a time. They are used in genome-wide studies to compare gene or protein expression under two varied conditions, such as healthy and diseased states. Microarrays consist of glass or silica slides on which probe molecules are covalently attached through surface functionalization. Most commonly, the slides are prepared through the chemisorption of silanes to silica...
Patch Clamp01:18

Patch Clamp

Many fundamental cell functions such as muscle contraction and nerve transmission rely on the electrical signals produced by the movement of positively and negatively charged ions across the cell membrane. One competent method to record current flowing across the whole cell or single ion channel is the patch-clamp technique.
In this method, a glass micropipette containing electrolyte solution is tightly sealed against a small portion of the cell membrane. As a result, a patch of the cell...
Pharmacogenomics: Identification of New Drug Targets01:29

Pharmacogenomics: Identification of New Drug Targets

Advances in genomics have profoundly influenced drug discovery by increasing both the speed and accuracy of pharmaceutical development. Pharmacogenomics, which examines how genetic variation influences drug response, facilitates the identification of novel therapeutic targets and enables patient stratification for personalized treatment. These strategies contribute to improved drug efficacy, minimized adverse effects, and more efficient clinical trial design.Mapping genetic differences...

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Biosensor-based High Throughput Biopanning and Bioinformatics Analysis Strategy for the Global Validation of Drug-protein Interactions
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Published on: December 1, 2020

Open source drug discovery with bioclipse.

Ola Spjuth1, Lars Carlsson, Jonathan Alvarsson

  • 1Department of Pharmaceutical Biosciences, Uppsala University, P.O. Box 591, SE-751 24 Uppsala, Sweden. ola.spjuth@farmbio.uu.se

Current Topics in Medicinal Chemistry
|November 1, 2012
PubMed
Summary

Bioclipse offers open-source cheminformatics tools for drug discovery, including quantitative structure-activity relationship (QSAR) modeling and virtual screening. These integrated components aid in managing chemical data and accelerating research in pharmacology and toxicology.

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Area of Science:

  • Computational Chemistry
  • Cheminformatics
  • Drug Discovery

Background:

  • The need for accessible, integrated tools in drug discovery.
  • Leveraging open-source solutions for complex research challenges.

Purpose of the Study:

  • To present the open-source components integrated into the Bioclipse workbench.
  • To showcase advanced functionalities for managing and visualizing chemical data.
  • To demonstrate the utility of Bioclipse in drug discovery research.

Main Methods:

  • Development and integration of open-source cheminformatics components.
  • Implementation of Quantitative Structure-Activity Relationship (QSAR) and Quantitative Structure-Property Relationship (QSPR) modeling.
  • Application of predictive solutions including virtual screening and liability assessment.

Main Results:

  • Bioclipse provides advanced functionality for chemical structure management and visualization.
  • Integrated tools support QSAR/QSPR modeling, predictive assessments (e.g., liability, metabolism), and virtual screening.
  • Demonstrated utility in computational pharmacology, toxicology, and ADME studies.

Conclusions:

  • Bioclipse serves as a valuable open-source platform for drug discovery research.
  • The integrated components facilitate knowledge discovery and integration.
  • Open-source development drives innovation in computational drug discovery for academia and industry.