New work out in @ChemicalScience our method DEVELOP allows deep generative design with 3D pharmacophoric constraints. Work let by former DPhil @fergus_imrie. https://t.co/DS3cHxYOiX
We propose a new method for fragment elaboration that is structure-aware led by D.Phil @Hadfield5595. Incorporating Target-Specific Pharmacophoric Information Into Deep Generative Models For Fragment Elaboration. https://t.co/WcGUv2x1KP
New paper from us! The 3D structure of a protein plays an essential role in determining which ligands will bind to it, but many existing generative models do not account for protein structure when generating molecules. https://t.co/EUyCvWT4hN @Hadfield5595@fergus_imrie
We've developed a tool for fragment elaboration which explicitly incorporates structural information. My poster for the 3rd RSC-BMCS / RSC-CICAG Artificial Intelligence in Chemistry symposium. #AIChem20posters@OPIGlets