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Publications & Presentations
Predicting Regioselectivity of AO, CYP, FMO and UGT Metabolism Using Quantum Mechanical Simulations and Machine Learning
Abstract Unexpected metabolism in modification and conjugation phases can lead to the failure of many late-stage drug candidates or ... Read More
Prediction of In Vivo Pharmacokinetic Parameters and Time–Exposure Curves in Rats Using Machine Learning from the Chemical Structure
Abstract Animal pharmacokinetic (PK) data as well as human and animal in vitro systems are utilized in drug discovery to define the ... Read More
Downloads
AutoDock Models for the StarDrop Pose Generation Interface (PGI)
From the manuscript “DOCKSTRING: Easy Molecular Docking Yields Better Benchmarks for Ligand Design”, Miguel García-Ortegón, Sergio ... Read More
Enamine Plug-in for StarDrop
This script enables you to search EnamineStore, a database of commercially available compounds. This will return details about the ... Read More
Tutorials
Inspyra
This worked example uses Inspyra™ to interactively explore optimisation strategies to achieve a selective inhibitor of DPP-4 with ... Read More
Inspyra Matched Series Analysis
In this worked example, we will explore ways to use the Inspyra Panel, in combination with Matched Series Analysis (MSA). MSA goes ... Read More
Videos
Introduction to StarDrop™
With its comprehensive suite of integrated software, StarDrop delivers best-in-class in silico technologies within a highly visual and ... Read More
Inspyra™– Introduction
Learn how Inspyra™ combines your expert chemistry knowledge and the exploratory power of generative methods to help you identify ... Read More
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