Building predictive QSAR models with Flare™ to prioritize the best molecules
Robust QSAR models enable computational and medicinal chemists to accurately predict the biological activity and ADMET properties of new compounds. ...
On 12th April 2019, the International Centre for Genetic Engineering and Biotechnology, New Delhi, India, hosted the symposium ‘Innovative Software for Molecule Discovery and Design’. Delegates learnt how experienced users at the Institute had used Cresset computational tools to efficiently discover better compounds.
Dr Robert Scoffin, Cresset CEO, opened the symposium with an explanation of Cresset’s patented XED force field. He spoke in detail about the ligand-based and structure-based applications, emphasizing how Cresset technology helps researchers with better visualization and ease of use. Dr Scoffin explained how, Flare™, a new application enabling enhanced designs by using new approaches to protein-ligand analysis, can streamline new molecule design using Electrostatic Complementarity™; this provides rapid activity prediction with visual feedback on new molecule designs and proves invaluable for understanding ligand binding, structure-activity relationships and for ranking new molecule designs.
As per the presentation and demonstration, the software provides excellent visualization and gives reliable results, and we look forward to evaluating Forge, Spark and Flare.
Bioinformatics Group, International Centre for Genetic Engineering and Biotechnology, New Delhi, India
In a demonstration of Spark™, Cresset’s scaffold hopping and R-group exploration application, Dr Scoffin showed how it can be used to generate highly innovative ideas for your project to escape IP and toxicity traps. Dr Scoffin explained how Spark gives a single assessment of 20 different datasets, thus providing greater insight and adding greater value when compared with alternative applications that build libraries from larger datasets.
Dr Suneel Kumar, Cresset Application Scientist, demonstrated SAR analysis using the Activity Miner™ and Activity Atlas™ components of Forge™, showing how these modules are useful in understanding SAR of the current dataset and how they provide insights to design better molecules.
The symposium was very interactive with many delegates asking questions regarding visualization and scoring correlations, how Cresset software can help fill gaps or complement their existing infrastructure, how large datasets could be reduced to a lesser number of assessments so as to understand the results better, and how Cresset technology could help with synthetic feasibility and commercial availability of a lead molecule.
I encourage anyone who is interested in learning more about how Cresset applications can advance their molecule design projects to request a free evaluation of ligand-based applications or structure-based applications and subscribe to the Cresset newsletter.