Workflows

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

Human MSH3 exon 1 variant genotyping (1)

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This workflow is designed to genotype 9 bp tandem repeat region in MSH3 exon 1 as well as flanking variants described in Flower and Lomeikaite et al. (2018). Detailed description as follows:1. Input files.Input files for the workflow are demultiplexed fastq files from MiSeq Illumina sequencing. 2. Read merging.To enable obtaining haplotype information, forward and reverse paired-end reads are merged using Pear with default settings. 3. Demultiplexing.Merged reads are demul...

Created: 2018-08-22 | Last updated: 2018-08-22

KNIME Workflow for RetroRules and Retropat... (3)

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Created: 2018-07-26 | Last updated: 2018-08-11

Credits: Pablo Carbonell

KNIME Workflow for RetroRules and Selenzyme (4)

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Created: 2018-07-24 | Last updated: 2018-08-11

Credits: Pablo Carbonell

EDPS 6751 Week 6 Decision Tree Classifier (1)

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Week 6: Decision Tree Classifier

Created: 2018-04-26

EDPS 6751 Week 5 Unsupervised Learning (1)

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Week 5: Unsupervised Learning

Created: 2018-04-26

EDPS 6751 Week 4 Data Preparation (1)

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Week 4: Data Preparation

Created: 2018-04-25