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.
Optibrium acquires BioPharmics LLC, expanding its 3D drug design and visualisation offering
BioPharmics’ Drs Ajay Jain (CEO) and Ann Cleves (Director of Applied Science) join the Optibrium team as Vice Presidents in the newly-created BioPharmics Division
A distributional model of bound ligand conformational strain: from small molecules to large peptidic macrocycles
We show that the distribution of expected global strain energy values is dependent on molecular size in a superlinear manner. The distribution of strain energy follows a rectified normal distribution whose mean and variance are related to conformational complexity.
Real world case studies: Predicting pharmacokinetics from limited ADME data with deep learning
Now, watch Matt Segall, PhD, CEO at Optibrium, as he introduces a real world case study where we applied deep learning to guide a project, in which potential compounds were displaying good activity profiles but the team wanted to improve their PK profile to achieve better efficacy.
Perspectives on generative chemistry – potential and reality
Have advances in AI and deep learning reached a threshold whereby generative chemistry methods are redefining drug design? This webinar…
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.
Predicting regioselectivity of AO, CYP, FMO and UGT metabolism using quantum mechanical simulations and machine learning
This paper describes the prediction of the regioselectivity of metabolism by AOs, FMOs and UGTs for humans and CYPs for three preclinical species.
Transformative insights from your data in CDD vault with Cerella AI
In this webinar, learn about Cerella’s unique AI methods, see examples of its successful application throughout the drug discovery process and watch a demonstration of how CDD Vault and Cerella connect to seamlessly integrate with your workflows.
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.
Perfecting the use of imperfect QSAR models
In this webinar, we examine the effective use of QSAR modelling in drug discovery and discuss a variety of pain points for medicinal chemists in knowing when a model can be trusted and how to avoid common pitfalls.
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.
Automatic generation of new compound ideas
During this example we will consider three compounds from a lead series which we would like to try to evolve into a candidate. The compound has a good profile of ADME properties but insufficient inhibition of the target, the Serotonin transporter. In this example we will use StarDrop’s Nova module to generate new ideas for compounds to improve the potency while maintaining the balance of other properties.
R-group clipping of reagents for library enumeration
In this example, using StarDrop’s R-group clipping tool, we will quickly transform chemical building blocks into their corresponding substituents, ready to enumerate a virtual library in StarDrop’s Nova module.
SeeSAR pose – 3D analysis of virtual libraries
This worked example explores ways to assess and design compounds in 3D using the SeeSAR Pose module.
SeeSAR affinity – binding affinity and torsion angle analysis of virtual libraries
This worked example explores ways to assess the binding affinity of docked compounds.
Fast follower: optimising P450 metabolic stability
In this example we will explore the feasibility of pursuing a fast-follower for Buspirone, a 5-HT1A ligand used as an anti-anxiolytic therapeutic, which has a known liability due to rapid metabolism by CYP3A4.
R-group analysis
This example looks at R-group analysis of chemical series to identify key functionalities which influence potency.
