Bioinformatics, Chemoinformatics, Biocomputing and Systems Biology
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MQN-Mapplet: Visualization of Chemical Space with Interactive Maps of DrugBank, ChEMBL, PubChem, GDB-11, and GDB-13 - Journal of Chemical Information and Modeling (ACS Publications)

MQN-Mapplet: Visualization of Chemical Space with Interactive Maps of DrugBank, ChEMBL, PubChem, GDB-11, and GDB-13 - Journal of Chemical Information and Modeling (ACS Publications) | Bioinformatics, Chemoinformatics, Biocomputing and Systems Biology | Scoop.it

The MQN-mapplet is a Java application giving access to the structure of small molecules in large databases via color-coded maps of their chemical space. These maps are projections from a 42-dimensional property space defined by 42 integer value descriptors called molecular quantum numbers (MQN), which count different categories of atoms, bonds, polar groups, and topological features and categorize molecules by size, rigidity, and polarity. Despite its simplicity, MQN-space is relevant to biological activities. The MQN-mapplet allows localization of any molecule on the color-coded images, visualization of the molecules, and identification of analogs as neighbors on the MQN-map or in the original 42-dimensional MQN-space. No query molecule is necessary to start the exploration, which may be particularly attractive for nonchemists. To our knowledge, this type of interactive exploration tool is unprecedented for very large databases such as PubChem and GDB-13 (almost one billion molecules). The application is freely available for download atwww.gdb.unibe.ch.

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PhD stipend in Systems Biology and Bioinformatics | phd-positions.dk

PhD stipend in Systems Biology and Bioinformatics | phd-positions.dk | Bioinformatics, Chemoinformatics, Biocomputing and Systems Biology | Scoop.it
...read more     (PhD stipend in Systems Biology and Bioinformatics - http://t.co/lQIotak1t7 http://t.co/ZKWVLSEcKF)...
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Open PHACTS: semantic interoperability for drug discovery

Publication date: November 2012
Source:Drug Discovery Today, Volume 17, Issues 21–22
Author(s): Antony J. Williams , Lee Harland , Paul Groth , Stephen Pettifer , Christine Chichester , Egon L.
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Drug Development and Discovery: Challenges and Opportunities

Publication date: Available online 10 June 2014
Source:Drug Discovery Today
Author(s): Majid Moridani , Sam Harirforoosh
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PLOS Computational Biology: Prediction of Drug-Target Interactions and Drug Repositioning via Network-Based Inference

PLOS Computational Biology: Prediction of Drug-Target Interactions and Drug Repositioning via Network-Based Inference | Bioinformatics, Chemoinformatics, Biocomputing and Systems Biology | Scoop.it
PLOS Computational Biology is an open-access
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Systematic Identification of Scaffolds Representing Compounds Active against Individual Targets and Single or Multiple Target Families - Journal of Chemical Information and Modeling (ACS Publications)

Systematic Identification of Scaffolds Representing Compounds Active against Individual Targets and Single or Multiple Target Families - Journal of Chemical Information and Modeling (ACS Publications) | Bioinformatics, Chemoinformatics, Biocomputing and Systems Biology | Scoop.it

Given the enormous growth of compound activity data we currently observe, we have revisited the previously introduced concepts of privileged substructures and community-selective scaffolds and systematically searched for molecular scaffolds representing compounds active against single targets, multiple targets belonging to the same target family, or targets belonging to different families. The influence of different types of activity measurements on scaffold assignments has been determined. Furthermore, scaffold assignments have also been carried out after applying a potency threshold to exclude weakly active compounds from the comparison and address the issue of molecular selectivity. In both instances, the results were very similar indicating that single-target and single-family scaffolds display target- and family-selective tendencies, respectively. Unexpectedly large numbers of 630 unique single-target, 489 single-family, and 336 multi-family scaffolds have been identified in public domain compound data that represented relatively large numbers of compounds. Other important findings are that most of the growth in high-confidence compound activity data has been due to the evaluation of new compounds, rather than additional measurements for previously tested compounds or analog series for previously explored scaffolds. The majority of scaffolds have remained in the same category over time. Activity measurement type-dependent sets of single-target, single-family, and multi-family scaffolds are also provided as an up-to-date scaffold knowledge base.

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Standardizing and Simplifying Analysis of Peptide Library Data - Journal of Chemical Information and Modeling (ACS Publications)

Standardizing and Simplifying Analysis of Peptide Library Data - Journal of Chemical Information and Modeling (ACS Publications) | Bioinformatics, Chemoinformatics, Biocomputing and Systems Biology | Scoop.it
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How Do Metabolites Differ from Their Parent Molecules and How Are They Excreted? - Journal of Chemical Information and Modeling (ACS Publications)

How Do Metabolites Differ from Their Parent Molecules and How Are They Excreted? - Journal of Chemical Information and Modeling (ACS Publications) | Bioinformatics, Chemoinformatics, Biocomputing and Systems Biology | Scoop.it
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The ChEMBL-og - Open Data For Drug Discovery: Paper: A Ligand’s-Eye View of Protein Similarity

The ChEMBL-og - Open Data For Drug Discovery: Paper: A Ligand’s-Eye View of Protein Similarity | Bioinformatics, Chemoinformatics, Biocomputing and Systems Biology | Scoop.it
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The holistic integration of virtual screening in drug discovery

The holistic integration of virtual screening in drug discovery | Bioinformatics, Chemoinformatics, Biocomputing and Systems Biology | Scoop.it
Available online 19 January 2013
Publication year: 2013
Source:Drug Discovery Today

During the past decade, virtual screening (VS) has come of age.
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Targeting the epithelial cells in fibrosis: A new concept for an old disease

Targeting the epithelial cells in fibrosis: A new concept for an old disease | Bioinformatics, Chemoinformatics, Biocomputing and Systems Biology | Scoop.it
Available online 21 January 2013
Publication year: 2013
Source:Drug Discovery Today

Fibrosis, which affects millions of individuals worldwide, is a leading cause of organ failure.
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Bioinformatics Open Day

Bioinformatics Open Day | Bioinformatics, Chemoinformatics, Biocomputing and Systems Biology | Scoop.it
Not to be missed updates from the Placement and Careers Centre (Bioinformatics Open Day http://t.co/ZR01YcSt)
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Transcriptional data: a new gateway to drug repositioning?

Publication date: April 2013 Source:Drug Discovery Today, Volume 18, Issues 7–8 Author(s): Francesco Iorio , Timothy Rittman , Hong Ge , Michael Menden , Julio Saez-Rodriguez Recent advances in computational biology suggest that any...
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[BOT] Drug Discovery & Development

[BOT] Drug Discovery & Development | Bioinformatics, Chemoinformatics, Biocomputing and Systems Biology | Scoop.it
This site gathers breaking illegal drug-related news 24/7. It performs concept analysis on the articles and sorts them by content.
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HTS and hit finding in academia – from chemical genomics to drug discovery

Publication date: December 2009
Source:Drug Discovery Today, Volume 14, Issues 23–24
Author(s): Julie A. Frearson , Iain T.
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Chemogenomics Approaches to Rationalizing the Mode-of-Action of Traditional Chinese and Ayurvedic Medicines - Journal of Chemical Information and Modeling (ACS Publications)

Chemogenomics Approaches to Rationalizing the Mode-of-Action of Traditional Chinese and Ayurvedic Medicines - Journal of Chemical Information and Modeling (ACS Publications) | Bioinformatics, Chemoinformatics, Biocomputing and Systems Biology | Scoop.it
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Fast Protein Binding Site Comparison via an Index-Based Screening Technology - Journal of Chemical Information and Modeling (ACS Publications)

Fast Protein Binding Site Comparison via an Index-Based Screening Technology - Journal of Chemical Information and Modeling (ACS Publications) | Bioinformatics, Chemoinformatics, Biocomputing and Systems Biology | Scoop.it
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ScienceDirect.com - Drug Discovery Today - A chemistry wiki to facilitate and enhance compound design in drug discovery

ScienceDirect.com - Drug Discovery Today - A chemistry wiki to facilitate and enhance compound design in drug discovery | Bioinformatics, Chemoinformatics, Biocomputing and Systems Biology | Scoop.it
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Impact of Substrate Protonation and Tautomerization States on Interactions with the Active Site of Arginase I - Journal of Chemical Information and Modeling (ACS Publications)

Impact of Substrate Protonation and Tautomerization States on Interactions with the Active Site of Arginase I - Journal of Chemical Information and Modeling (ACS Publications) | Bioinformatics, Chemoinformatics, Biocomputing and Systems Biology | Scoop.it
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The ChEMBL-og - Open Data For Drug Discovery: GPCR Structure-based Homology Modeling and Docking Assessment

The ChEMBL-og - Open Data For Drug Discovery: GPCR Structure-based Homology Modeling and Docking Assessment | Bioinformatics, Chemoinformatics, Biocomputing and Systems Biology | Scoop.it
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MMV 11th Call for proposals - H2L and LO for Malaria Drug Discovery

MMV 11th Call for proposals - H2L and LO for Malaria Drug Discovery | Bioinformatics, Chemoinformatics, Biocomputing and Systems Biology | Scoop.it
Many of the readers of the ChEMBL-og are interested in drug discovery against neglected and rare diseases.
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Modular pharmacology: deciphering the interacting structural organization of the targeted networks

Modular pharmacology: deciphering the interacting structural organization of the targeted networks | Bioinformatics, Chemoinformatics, Biocomputing and Systems Biology | Scoop.it
Available online 24 January 2013 Publication year: 2013 Source:Drug Discovery Today Since multiple drugs act within the context of the regulatory networks in which drug targets and disease gene products function, module-designed...
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COURSES @ CRG: Summer Course Modeling for Systems Biology - 2013

COURSES @ CRG: Summer Course Modeling for Systems Biology - 2013 | Bioinformatics, Chemoinformatics, Biocomputing and Systems Biology | Scoop.it
Summer Course Modeling for #Systems #Biology in Barcelona http://t.co/TNavDMdC
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