Resources

Improving new molecule design using electrostatics

Exploring the application of ligand and protein electrostatics to the design of new molecules using our applications Torch and Flare.

Lessons and Successes in the Use of Molecular Fields

Publication | Comprehensive Medicinal Chemistry III | 2017

P Tosco, M Mackey

Putting electrostatics and water at the heart of structure-based design

Poster

Protein interaction potentials and ligand fields, as implemented in Flare, are a powerful way of understanding the electrostatics of ligand-protein interactions. The inclusion of stable water molecules following a 3D-RISM ...

Using computational methods to elucidate protein-ligand interactions

Publication | PharmaChem | 2017

Katriona Scoffin

A picture tells a thousand words: Summarizing SAR for medicinal chemists

Poster

See how Activity Atlas is a powerful way of summarizing SAR data in 3D. By combining information across multiple activity cliffs, it enables a global view of the critical points ...

Activity Atlas analysis of sodium channel antagonists. Part I: SAR of the right-hand side phenyl ring

Case study

This case study demonstrates the use of Activity Atlas in analyzing the SAR of the phenyl ring in a small series of Nav1.7 sodium channel antagonists, in the absence of ...

Activity Atlas: A highly efficient method to extract key insights from SAR

Poster

Computational modeling techniques, including both structure and ligand centric methods, are still key for understanding SAR around positive and negative potentiators of ion channel currents.

Activity cliffs defining PI3K subtype selectivity identified, visualized and explained with Activity Miner

Poster

Presentation of a technique for locating activity cliffs in the context of the target active site. Using this method critical SAR regions are clearly and rapidly identified. Furthermore the reason ...

Aromatic heterocycles modeled in TorchLite

Case study

The XED force field uses multi-poles to model negative electron density resulting in enhanced description of intramolecular interactions and substituent effects on aromatic systems. The effect of using the XED ...

At the heart of medicinal chemistry design: The synergistic relationship between Forge and Spark

Case study

Forge™’s Activity Atlas™ models are combined with Spark’s ability to suggest novel, synthetically accessible modifications for your lead structure to explore possible moves from a range of CDK2 inhibitors.

Chemical Reaction

Publication | Innovations in Pharmaceutical Technology | 2016

Giovanna Tedesco, Katriona Scoffin

Converting patent data into 3D maps of SAR

Case study

Activity Atlas was used to analyze the SAR of a large data set of Orexin 2 receptor ligands taken from the US patent literature, with the objective to quickly investigate ...

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Improving new molecule design using electrostatics

Lessons and Successes in the Use of Molecular Fields

Putting electrostatics and water at the heart of structure-based design

Using computational methods to elucidate protein-ligand interactions

A picture tells a thousand words: Summarizing SAR for medicinal chemists

Activity Atlas analysis of sodium channel antagonists. Part I: SAR of the right-hand side phenyl ring

Activity Atlas: A highly efficient method to extract key insights from SAR

Activity cliffs defining PI3K subtype selectivity identified, visualized and explained with Activity Miner

Aromatic heterocycles modeled in TorchLite

At the heart of medicinal chemistry design: The synergistic relationship between Forge and Spark

Chemical Reaction

Converting patent data into 3D maps of SAR

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