Resources: Chemical Space Docking®

Content

Helpful guides on how to get Chemical Space Docking® (C-S-D) running and get the most out of it.

HPSee Deployment Guide: How to install and operate HPSee as computing instance.
Good Practice Guide: Recommendations how to operate within the C-S-D workflow
Step-by-Step Video Guide: Visual introduction into C-S-D operation.
miniREAL Space Guide: Learn about the miniREAL Space for assessing your C-S-D setup.
SeeSAR Beginner's Guide: Basics of SeeSAR and its functionalities.
Video Recordings: Live demos and showcasings.

C-S-D Starter Package (features ROCK1 Test Space)

HPSee Deployment Guide

Need help setting up HPSee as your instance for computation?
The Deployment Guide focuses on installation and setup for HPSee, covering single-node (Docker Compose) and multi-node (Swarm/cluster) deployments, license configuration, and admin dashboard operations.

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Good Practice Guide

We have compiled a set of best practice recommendations to help SeeSAR and Chemical Space Docking® (C-S-D) users achieve optimal and rewarding results.

You can also access a web version of the PDF following this link.

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Step-by-Step Video Guide:
SeeSAR 14 Atlas - Hello Chemical Space Docking® - Access the world of Chemical Spaces!

Introducing SeeSAR 14 Atlas – the next generation tool for screening ultra-vast Chemical Spaces using C-S-D! In this video, we’ll walk you through how C-S-D allows you to efficiently explore vast molecular universes and discover potential drug candidates faster than ever before. Learn how to to unlock molecular diversity while using only a fraction of the computational resources required by traditional methods. Plus, we’ll dive into other exciting features.

Discover how SeeSAR 14 Atlas opens up new possibilities for drug discovery, including partnerships with AMBrosia, CHEMriya, eXplore, and Enamine’s REAL Space. Dive into new chemical territories and enhance your workflow with SeeSAR 14's innovative tools!

miniREAL Space: Assess Your Setup

For those who want to take a closer look at their binding-site definition setup and the coverage of chemical diversity, we have created a smaller version of Enamine’s REAL Space: the miniREAL Space.

The miniREAL Space is part of the C-S-D Starter Package and contains 15,690 building blocks that can be combined into around 100,000 products. It was designed with diversity in mind, and a complete C-S-D workflow can be carried out within just a few hours.

The purpose of miniREAL is to validate your docking setup before starting a full C-S-D workflow, so you can quickly assess the quality of potential results (for example, whether pharmacophore constraints lead to the desired outcomes, identifying possible interaction hotspots, coverage of chemical diversity, and more).

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More Material

SeeSAR Beginner's Guide

A guide for the basics on how to operate SeeSAR. Also features a step-by-step Chemical Space Docking® tutorial.
Additionally, you can learn how to operate the drug design dashboard to perform tasks such as docking, molecule editing, and compound ideation with the Inspirator Mode.

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