Rapid AI generation of optimised compound designs, guided by user interaction
Pairing AI with human expertise We present a novel AI compound optimisation system, designed to include human oversight as a…
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…