QSAR ML Prediction Only 2D Features – KNIME Community Hub

Search

Workflow

QSAR ML Prediction Only 2D Features

Drug Discovery Drug Design Cheminformatics Computer-Aided Drug Design CADD

+3

Draft Latest edits on

Dec 2, 2020 1:42 PM

Drag & drop

Like

Download workflow

Workflow preview

There has been no description set for this workflow's metadata.

External resources

Zenodo Repository of Input and Output Data

Loading deploymentsLoading ad hoc jobs

Used extensions & nodes

Extensions Nodes

Created with KNIME Analytics Platform version 4.2.3

Go to item
Enalos Nodes for KNIME
NovaMechanics Ltd (www.novamechanics.com)
Version 1.0.100
novamechanics
Go to item
Erlwood Knime Open Source Cheminformatics
Erlwood
Version 4.0.0
erlwood_cheminf
Go to item
KNIME Base nodes
KNIME AG, Zurich, Switzerland
Versions 4.2.2, 4.2.3
knime
Go to item
KNIME Chemistry Add-Ons
KNIME AG, Zurich, Switzerland
Version 4.2.0
knime
Go to item
KNIME Ensemble Learning Wrappers
KNIME AG, Zurich, Switzerland
Version 4.2.0
knime
Go to item
KNIME Excel Support
KNIME AG, Zurich, Switzerland
Version 4.2.1
knime
Go to item
KNIME Javasnippet
KNIME AG, Zurich, Switzerland
Version 4.2.0
knime
Go to item
KNIME Math Expression (JEP)
KNIME AG, Zurich, Switzerland
Version 4.2.2
knime
Go to item
KNIME XGBoost Integration
KNIME AG, Zurich, Switzerland
Version 4.2.0
knime
Go to item
RDKit KNIME integration
NIBR
Version 4.0.1
manuelschwarze

Legal

By using or downloading the workflow, you agree to our terms and conditions.

KNIME
Open for Innovation

KNIME AG
Talacker 50
8001 Zurich, Switzerland

Software
Getting started
Documentation
Courses + Certification
Solutions

KNIME Hub
KNIME Forum
Blog
Events

Partner
Developers

KNIME Home
Careers
Contact us

Download KNIME Analytics Platform Read more about KNIME Business Hub

© 2025 KNIME AG. All rights reserved.

Trademarks
Imprint
Privacy
Terms & Conditions
Data Processing Agreement
Credits