Physical model induction with QuanSA™: Affinity prediction that is synergistic with simulation-based methods
The QuanSA method To define a ‘pocket field’, an initial alignment of all training molecules is constructed and function parameters…
How do I assess similarities between molecules?
What is the similarity principle? The similarity principle is one of the key concepts in drug design. It implies that…
Leveraging structure-based and ligand-based techniques in drug discovery
In our recent article in Innovations in Pharmaceutical Technology, we explore the principles, techniques, and applications of structure-based and ligand-based…
Macrocyclic peptide optimisation: Integrating computational approaches with biophysical data
Introduction Using the integrated set of computational methods within the BioPharmics™ Platform, macrocycles can be effectively modelled for lead optimisation.…
How much does 3D molecular modelling software cost?
Introduction 3D molecular modelling plays a vital role in modern drug discovery, offering powerful applications to streamline research, reduce costs,…
Optibrium Widens Access to Industry-Leading Docking Method
New PyMOL interface extends access to Optibrium’s structure-based design method Surflex-Dock CAMBRIDGE, UK, 04 February 2025 – Optibrium, a leading…
How can I model large molecules like macrocycles?
What comprises large molecules? When we talk about “large molecules,” we often think of biologics like monoclonal antibodies, proteins, and…
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…
Structure-based pose prediction: Non-cognate docking extended to macrocyclic ligands
In this paper, we describe an extended benchmark for non-cognate docking of macrocyclic ligands, and the superior performance of Surflex-Dock…
Molecular docking: Extrapolating to new scaffolds with Surflex-Dock
Interested in improving your binding mode predictions? Surflex-Dock is a unique method for molecular docking, offering automatic pipelines for ensemble docking, applicable to both small molecules and large peptidic macrocycles alike.
Optibrium demonstrates accelerated lead optimisation in complex agrochemical development
Optibrium’s QuanSA 3D-QSAR method uses an active learning approach to successfully and more efficiently identify a mimic of a macrocyclic natural product
Enamine screening collection
StarDrop users who have licensed the Surflex eSim3D module can freely download prepared virtual screening collections for use in StarDrop. Enamine’s commercially available screening…
MolPort screening collection
StarDrop users who have licensed the Surflex eSim3D module can freely download prepared virtual screening collections for use in StarDrop. MolPort’s commercially available screening…
eMolecules screening collection
StarDrop users who have licensed the Surflex eSim3D module can freely download prepared virtual screening collections for use in StarDrop. eMolecules‘ commercially available screening…
Macrocyclic lead optimisation
Macrocycles are becoming increasingly popular in drug discovery, due to their vast potential against previously “undruggable” targets. But the size…
From UK-2A to florylpicoxamid: active learning to identify a mimic of a macrocyclic natural product
Scaffold replacement as part of an optimisation process that requires maintenance of potency, desirable biodistribution, metabolic stability, and considerations of synthesis at very large scale is a complex challenge.
Challenges and approaches in 3D ligand-based drug design
Ann and Ajay discuss the science behind and applications of the eSim molecular similarity method, a ligand-based drug design approach which considers surface-shape, electrostatics, and directionally sensitive hydrogen-bonding when comparing two molecules.
Metabolism prediction, 3D virtual screening and more – meet StarDrop 7.5
We explore the exciting new features in the latest release of StarDrop, built to elevate your drug discovery projects. These include the all-new Metabolism module; high performance virtual screening; additional workflow improvements
3D virtual screening with Surflex eSim3D
When exploring chemistry space around a known hit or lead, you can use 3D virtual screening to identify new compounds…
