Macs in Chemistry

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LigandScout 4.3 released

 

Inte:Ligand have just announced the release of LigandScout 4.3.

The LigandScout software suite comprises the most user friendly molecular design tools available to chemists and modelers worldwide. The platform seamlessly integrates computational technology for designing, filtering, searching and prioritizing molecules for synthesis and biological assessment.

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This is a significant update and expands LigandScout's molecular dynamics support. This update also now includes halogen binding as a new pharmacophoric element. In addition plotting has received an upgrade.

Furthermore, LigandScout 4.3 Expert introduces a completely new set of features summarized under the term Remote Execution. It is now possible to screen large compound libraries on remote High Performance Computing directly from within the graphical LigandScout user interface.

It can be downloaded here http://www.inteligand.com/ligandscout4/downloads/LigandScout43macos20181012.dmg

You can read about the technology behind LigandScout here DOI and there is a review of an earlier version here.

In addition there are now over 40 LigandScout nodes for KNIME.

KNIME Analytics Platform is the open source software for creating data science applications, workflows and services. Intuitive, open, and continuously integrating new developments, KNIME makes understanding data and designing data science workflows and reusable components accessible to everyone.

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