Customization and Deployment

Modeling Targeted Protein Degradation via Bifunctional Degraders and Molecular Glues

In recent years, targeted protein degradation has emerged as a new modality to control protein levels in vivo. Both heterobifun...
Dec-18-2023

Modeling Ternary Complexes with Molecular Glues: Making Sense of a Sticky Situation

Targeted protein degradation has emerged in recent years as a new modality to control protein levels in vivo. Among the many co...
Dec-18-2023

Modeling Cytochrome P450 (CYP) Liabilities: Predicting CYP Selectivity, Reactivity

Cytochrome P450 oxidases (CYPs) are heme-containing enzymes responsible for clearing xenobiotics, including drug molecules, fro...
Dec-18-2023

Reverse Fingerprints (I): Motif Detection and Activity Labeling

Reverse fingerprints can be used to map on to molecular structures the motifs which are important for a molecular property of i...
Dec-18-2023

Reverse Fingerprints (II): Fingerprints to Pharmacophore Queries

Different reverse fingerprints can be combined to produce a more robust identification of important molecular motifs. This webi...
Dec-18-2023

Reverse Fingerprints (III): Ligand-Based Pharmacophores and Virtual Binding Pockets

Incorporating 3D information into small-molecule drug design can be challenging when structural data for the biological target ...
Dec-18-2023

Reverse Fingerprints (IV): Application to Motif Detection and Pharmacophore Query Gener...

Reverse fingerprints can be used to detect molecular structure motifs important for a molecular property of interest. This webi...
Dec-18-2023

Database AutoPH4: Pharmacophore Analysis of Multiple Protein Structures

An automated approach to summarize pocket shapes and binding hot-spots from a collection of protein structures is presented. Po...
Dec-18-2023

Practical Guide: Set Up MOE High-Performance Computing on AWS Cloud

Running MOE on the AWS cloud might appear intimidating. It involves: installing the server and software, configuring a workload...
Dec-18-2023

Mixed QM/MM Methods: MOE and ONIOM

Detailed understanding of electronic effects are critical for properly understanding enzymatic reactions, or processes that occ...
Dec-18-2023