How can I run a successful virtual screen?
Virtual screening is often powerful because it is fast (i.e., cheap) and can give new insights into your project much…
Machine learning 101: How to build your first neural network
What are neural networks? Neural networks (NNs) in various forms are very common nowadays, and specific architectures are used for…
Which ADMET properties are important for me to predict?
How can I predict my compound’s absorption? The first of the ADMET properties relate to absorption. Understanding how a drug…
How much do AI drug discovery platforms cost?
Which AI platform do you need? The first thing you’ll need to do is decide what you need to achieve…
How should I prepare and store my data for cheminformatics applications?
Structuring your cheminformatics data First, the easiest format to work with is a simple table of data, where each row…
Data integration in AI-guided drug discovery
Benefits of continuous integration to use up-to-date data in model building Cerella has the ability to work with and learn…
What other software does StarDrop integrate with?
StarDrop — A Swiss Army knife for drug discovery It’s designed to fit right in with the other tools you…
Data integration in drug discovery software
At a very basic level, this means that StarDrop supports loading data from many different standard file formats (SDF, MOL2,…
How can I make the most of my predictive models for drug discovery?
What’s the purpose of a predictive model? What’s the value of predictive models for drug discovery? Most of the undergraduate…
How does generative chemistry work, and how can it help me?
The role of generative chemistry in drug discovery A key difficulty in finding new drugs is the sheer size of…
Optibrium demonstrates superior molecular docking method for small molecules and macrocycles
CAMBRIDGE, UK, 22 October 2024 – Optibrium, a leading developer of software and AI solutions for molecular design today announced…
What’s the difference between QSAR and imputation predictive models – which method should I use and when?
We’re often asked, “What’s the difference between QSAR and imputation models?”, so I’m going to explain how the methods differ, their advantages and disadvantages, and when each approach is applicable.
How much does drug discovery software cost?
How number of users affect drug discovery software costs The number of people who need access to the platform is…
Optibrium expands operations in North America for AI and computational drug discovery technologies
Establishment of Optibrium Inc. bolsters ongoing strategic Company growth and strenghtens direct US customer support. Dr Tamsin Mansley promoted to President of Optibrium Inc. to lead growing US-based team and business operations.
Matched series analysis
The objective in this worked example is to identify new derivatives that are likely to improve activity at their target, given the SAR already generated on a project.
Inspyra matched series analysis
Explore ways to use the Inspyra Panel, in combination with Matched Series Analysis (MSA).
Exploring optimisation strategies with Inspyra
This worked example uses Inspyra™ to interactively explore optimisation strategies to achieve a selective inhibitor of DPP-4 with appropriate physicochemical properties.
Reaction-based library enumeration
In this example, we are going to use the reaction-based library enumeration feature in StarDrop’s Nova module to generate a library of virtual compounds. This will be based on pre-defined sets of reagents that will be used to generate products using well-known reactions.
Ligand-based drug design using Surflex eSim 3D
This worked example uses StarDrop’s Surflex eSim3D module to assess a small library of compounds for their similarity to known Heat Shock Protein 90 (HSP90) ligands.
