If your current software has hidden costs, performance that can’t keep pace, poor support, or limited visualisation options, it might be time for a change. The good news is, switching to StarDrop is easier than you may think and this guide will walk you through every step.
What are conformational ensembles? A conformational ensemble is a collection of the different 3D shapes a molecule can adopt in…
Desktop StarDrop Desktop StarDrop runs directly on your local Windows or Mac systems, operating within your existing IT infrastructure. For…
The QuanSA method To define a ‘pocket field’, an initial alignment of all training molecules is constructed and function parameters…
Pairing AI with human expertise We present a novel AI compound optimisation system, designed to include human oversight as a…
Introduction Using the integrated set of computational methods within the BioPharmics™ Platform, macrocycles can be effectively modelled for lead optimisation.…
Introduction The emergence of resistance and increased stringency of regulatory requirements have created a need for new agrochemicals. The long…
Introduction Predicting sites of metabolism (SoM) enable chemists to be more efficient in optimising the structure of new chemical entities…
Introduction Existing computational models of drug metabolism are heavily focused on predicting oxidation by cytochrome P450 (CYP) enzymes, because of…
Introduction The increasing occurrence of multidrug-resistant bacteria is one of the major global threats to human health. Design of new…
In this paper, we describe an extended benchmark for non-cognate docking of macrocyclic ligands, and the superior performance of Surflex-Dock…
In this ebook, you’ll discover the key considerations which every leader needs to take in order to successfully implement AI in their drug discovery pipelines.
In this ebook we demonstrate our deployable AI discovery platform, Cerella™. Browse real-world stories of success from our collaborations with AstraZeneca, Genetech, Takeda Pharmaceuticals, Constellation Pharmaceuticals and many more.
Discover the skills, knowledge and tools which are essential for success for today’s drug hunters.
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.
Predicting metabolism at an early stage is important in maximising the chance of a drug’s success. However, accurate, useful models…
This peer-reviewed paper in Xenobiotica describes a new method to determine the most likely experimentally-observed routes of metabolism and metabolites based on our WhichP450™, regioselectivity and new WhichEnzyme™ model.
Systematic optimisation of large macrocyclic peptide ligands is a serious challenge. Here, we describe an approach for lead optimisation using the PD-1/PD-L1 system as a retrospective example of moving from initial lead compound to clinical candidate.
