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Untargeted metabolomics reveals molecular ... (1)

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Normal 0 false false false EN-US X-NONE AR-SA ...

Created: 2019-06-21

Credits: David_MTX

Integrative data mining of chemical compou... (1)

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This workflow downloads ligand data for hepatic Organic Anion Transporting Polypeptides (OATPs) from five different open sources (CHEMBL, Metrabase, USFC-FDA Transportal, IUPHAR, and Drugbank) in an semi-automatized fashion. This workflow can be adopted to any other ligand data showing an (in)activity against membrane transporter. If missing, structural file format is mapped via PubChem webservices. Pre-curated compounds are subjected to standardization procedure (Atkinson standardization scr...

Created: 2018-12-10 | Last updated: 2018-12-10

Credits: Alzbeta Tuerkova

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Crystallization and Polymorphism-Scalable Process fo...

Created: 2018-12-04 11:45:47

Credits: Drkrishnasarmapathy

License: Creative Commons Attribution-Share Alike 3.0 Unported License

File type: Adobe PDF

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Citation: Krishnasarma P, MS Chakravarthy. Crystalli...

Created: 2018-12-04 11:43:44

Credits: Drkrishnasarmapathy

License: Creative Commons Attribution-Share Alike 3.0 Unported License

File type: Adobe PDF

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Genetic Algorithms for BIOISOSTERIC Struct... (1)

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Genetic algorithm workflow to generate novel structures by recombination and mutation and that uses an ML model as a fitness function. Both the fitness function and the fingerprints modified in the model should be the same. ML model cannot have any descriptors other than given fingerprint.Reverse molecular mapping/generation is not part of this workflow and can be done by creating a large Structure-FP database.

Created: 2018-11-06

Credits: Insilicoconsulting

Substructure querying | R-group decomposit... (1)

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This workflow creates maximum common substructure (MCS) out of the provided structures and then substructure mining using MCS as a structural query is performed. Obtained hits are then subjected to R-group decomposition to explore their functional groups. Optionally, physicochemical descriptors for individual functional groups can be calculated.

Created: 2018-10-25

Credits: Alzbeta Tuerkova Barbara Zdrazil

Scaffold Analysis | Statistical analysis o... (1)

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This workflow performs an extraction and statistical analysis of Murcko scaffolds for compounds being active against (a) different target(s). Specifically, target-wise detection of Murcko Scaffolds in active versus inactive compounds, filtering steps by removing too generic scaffold (i.e., number of rings equals to one OR number of heteroatoms in a ring is zero or one), calculating the frequency of a particular scaffold which appears frequently in the active over inactive class, applying Fish...

Created: 2018-10-25

Credits: Alzbeta Tuerkova Barbara Zdrazil

Find concept-literature relationships and ... (1)

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This Bioclipse script (dev version) searches articles titles for the given concept and creates QuickStatements to create Wikidata statements that that article is about that concept.

Created: 2018-09-01

Credits: Egon Willighagen

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Cefpodoxime Proxetil and its By-Products: A Comparat...

Created: 2018-08-31 07:40:48

Credits: Drkrishnasarmapathy

License: Creative Commons Attribution-Share Alike 3.0 Unported License

File type: Adobe PDF

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Biomedical Journal of Scientific & Technical Research.

Created: 2018-08-31 06:24:53

Credits: Drkrishnasarmapathy

License: Creative Commons Attribution-Share Alike 3.0 Unported License

File type: Adobe PDF

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