Online events hosted by Chemical Computing Group are free but pre-registration is required. Early registration is recommended as space is limited. No previous MOE software experience is required to participate.
The web-based macromolecular structural analysis and visualization platform, PSILO, now includes the support of a federated database architecture. This permits the seamless integration of multiple data sources for use within the PSILO platform. The inherent modularity of this infrastructure ensures that in silico models can be readily combined with in-house and public structural data, all of which are indexed and available for exploration and analysis within PSILO.
In this webinar we will briefly introduce and review this new federated schema. Using a database of AlphaFold models as an example of a federated input source, we will demonstrate how such models are then easily surfaced through executing PSILO queries, are curated and available for pocket similarity searching, and included in the creation of PSILO Project Families.
Molecular Visualization and Publication-Quality Graphics in MOE
This webinar covers the advanced graphics capabilities of MOE. Topics include how to render molecular objects and surfaces, display property maps and grid, adjust the lighting, backgrounds and visual effects of an image, and how to produce publication-quality image files. Advanced topics include exporting to 3D printers and other embedded 3D file formats.
The course will cover methods for protein-peptide interaction analysis, and protein-peptide docking. Conformational searching of peptide structures will also be discussed, and a method for identifying contact points using Protein-Ligand Interaction Fingerprints (PLIFs) will be described.
Fragment-Based Drug Design: Scaffold Replacement, Fragment Linking, R-Group Exploration and Bioisosteric Replacements
Scaffold Hopping / Fragment Linking / Ligand Growing / R-Group Screening / Medicinal Chemistry Transformations / Pharmacophores / Fragment Databases
The course will focus on fragment-based drug design tools in MOE. Combinatorial fragment design and scaffold replacement in the receptor active site will be covered in detail, along with approaches for fragment linking and growing. A method for generating a series of closely related derivatives through medicinal chemistry transformations will also be presented. Finally, the use of pharmacophores and 2D/3D descriptors to guide drug design processes will be discussed.
Reverse Fingerprints (IV): Application to Motif Detection and Pharmacophore Query Generation
Reverse fingerprints can be used to detect molecular structure motifs important for a molecular property of interest. This webinar covers the theory of reverse fingerprinting and presents examples of its application to identify pharmacophore motifs and derive consensus pharmacophore queries from a molecular series.