Follow the DMTA cycle
Analyze collected evidence from biological assays or experimental structural information, extract SAR and make new hypotheses for the next optimization iteration. Store your scientific hypotheses in a “designers ELN” (chemically aware drawing canvases). Create virtual compounds by de novo design or automated solutions and prioritize the best ones based on team opinion and informatics filters. Track progression of the design sets and assign tasks to the team. Communicate and share results with the team and management.
Optimize compound ideas
Generate virtual compounds by de novo design, importing from external workflows, structure based searches in internal or external databases, enumerating or via MMP tools and characterize them based on synthetic feasibility, predictive models for 3D-protein interactions, physchem- and ADMET properties, as well as novelty searches in literature and commercial databases.
Design Hub also facilitates teamwork for the 21st century with dedicated systems that allow integrating external synthesis collaborators into your workflow, without disclosing project details or sacrificing the time of team members by dealing with files or copies of information.