User: Evert Homan

Name: Evert Homan

Joined: Sunday 18 October 2015 10:29:44 (UTC)

Email (public): Not specified

Website: Not specified

Location: Stockholm, Sweden

0 Friends

0 Groups (admin)

0 Groups (member)

2 Workflows

0 Favourites

Evert Homan has been credited 2 times

Evert Homan has an average rating of:

0.0 / 5

(0 ratings in total)

for their items

Description/summary not set

Other contact details:

Not specified

Interests:

Not specified

Field/Industry: Preclinical drug discovery

Occupation/Role(s): Computational chemist

Organisation(s):

SciLifeLab
Karolinska Institute

Note: some items may not be visible to you, due to viewing permissions.

Workflow

KNIME

Uploader

Evert Homan

RDKit Aggregator Advisor (1)

Download

A Knime (2.12.1) workflow that uses RDKit nodes for assessing the risk of a compound to form aggregates under biochemical assay conditions, inspired by the Aggregation Advisor paper of Irwin et al. While the Aggregator Advisor web tool allows for aggregation risk assessment of individual compounds, this Knime workflow can be used to quickly run through large compound collections.Query structures are loaded as an SD file (here a set of 1090 approved drugs), and are then compared for Tanimoto s...

Created: 2015-10-18 | Last updated: 2015-10-18

Credits: Evert Homan

Workflow

KNIME

Uploader

Evert Homan

RDKit PAINS 4 (1)

Download

Improved Knime (2.12.1) workflow for detection of Pan-Assay Interference Compounds (PAINS) using RDKit nodes. PAINS SMARTS curated by Greg Landrum are used for the substructure searches. These yield 753 hits among the WEHI set of 10,000 compounds. A Total Hits count column is added by the RDKit Substructure Counter node, so no additional aggregation is needed. Structures devoid of PAINS are separated out for further progression, while the PAINS hits can be visually inspected using the RDKit I...

Created: 2015-10-18 | Last updated: 2015-10-18

Credits: Evert Homan

What is this?

Linked Data

Non-Information Resource URI:

Alternative Formats