BioSolveIT

Interactive, Visual Ligand Design with SeeSAR — A free, hands-on workshop by BioSolveIT

BioSolveIT cordially invites you to a workshop for novices in ligand design. In this "click-along" workshop, you will not only learn about interactive, visually informed ligand design, but you’ll conduct all this yourselves: Assess a protein-ligand complex with respect to “trustability” and generate Medicinal Chemistry SAR hypotheses. Dock and score molecules easily and develop your critical view on what is computed. If time permits, we will embark into the field of fragment-based ligand design (FBLD), using linking/merging, growing, and superfast rescaffolding strategies.

As the icing on the cake, we shall briefly touch the idea of navigating extremely big Chemical Spaces (trillions and beyond) — on a laptop.

All this shall be accomplished in a very playful manner using BioSolveIT's flagship design suites SeeSAR and infiniSee.

Inte:Ligand

LigandScout: Advanced Workflows for Molecular Design and Discovery

LigandScout is the most user-friendly, advanced design platform available for 3D-pharmacophore modeling and virtual screening. It seamlessly integrates our advanced pharmacophore and virtual screening (VS) technologies with molecular docking, dynamics, apo site and activity profiling tools to create an inspiring and productive experience. By providing excellent prediction quality with unprecedented speed, LigandScout successfully addresses challenges in early stage drug discovery.

Workshop 1: Structure- and ligand-based modeling of kinase targets for cancer using LigandScout

Workshop 2: Molecular dynamics simulations analysis and targeting protein-protein interfaces for cancer using LigandScout

KNIME Analytics Platform

Workshop presented by Daniela Digles - Certified KNIME Trainer

The KNIME Analytics Platform is an open source workflow tool that can be used to automatize data analysis tasks. It provides a visual interface which allows the intuitive generation of workflows without programming.

Workshop 1: KNIME basics

Target audience: participants are either new to KNIME or have previous knowledge but are hesitant to change to the modern user interface. The workshop will give a general introduction to the KNIME Analytics Platform and will show how to read, modify, analyze, and visualize data.

Workshop 2: KNIME for drug discovery

Target audience: participants are already familiar with KNIME (e.g., by attending the KNIME basics workshop), but want to learn more about nodes and workflows relevant to drug discovery.

OpenEye

Improving lives through computational molecular design

Details will follow soon...

Schrödinger

Opening new worlds for molecular discovery

Details will follow soon...