Date: 10-12 November 2026
Venue: InterContinental Barcelona, Barcelona, Spain
Drug Discovery Chemistry Europe is a dynamic conference and networking event for discovery chemists (mostly), biologists and computational scientists working in pharma, biotech, and academia
Title: Reducing synthetic effort by up to 90%: retrospective computational study of a macrocyclic PD-(L)1 inhibitor
Time/date: Wednesday, November 11 at 1:55 PM
Track: C2B: Targeting PPIs with Peptides & Small Molecules
Synopsis: In collaboration with BMS, we analysed the optimisation of the lead compound for PD–(L)1, which led to the clinical candidate BMT-174900. Template-free conformer generation, constrained by NMR-derived structural information, was used to identify bioactive macrocycle conformations for subsequent docking (PDB 6PV9) and ligand-strain estimation. In this retrospective study, the approach ranked BMT-174900 among the six best-scoring compounds out of 72, suggesting that 80–90% of the analogues could have been eliminated from synthesis.
If you’re attending, we’d love to connect!
Principal Scientist
Mario applies his expertise in quantum chemistry and machine learning to support drug discovery research. His work involves developing machine learning and computational chemistry approaches for predicting drug metabolism and other properties relevant to drug discovery.
With a PhD in Natural Sciences from TalTech, his academic work focused on computational studies that explored the use of infrared spectroscopy to determine the absolute configuration of flexible molecules and to characterise macrocyclic host–guest complexes.
Account Manager
Ewa works closely with scientific teams across Europe, getting to know their research and helping them get the most from Optibrium’s software.
Ewa has over a decade of experience in the life sciences industry. She began her career in the CRO sector, first at Selvita and then at Concept Life Sciences, where she helped teams through complex projects from hit-to-lead to GMP API manufacturing and finding solutions to fit their scientific and operational needs.
Ewa holds an M.Sc.Eng. in Applied Biotechnology from the University of Agriculture in Kraków.
Account Manager
Lauren supports biotech and pharma companies worldwide, helping them use Optibrium software to tackle real-world discovery challenges. She works with R&D, computational chemistry and leadership teams, ensuring that the software keeps meeting their needs as projects evolve.
Lauren has more than eight years’ experience in life sciences and healthcare. She began her career at the CRO Quanticate, supporting drug developers across Europe. She then moved into software at Cytel, helping clinical teams use its trial design software to plan more efficient studies. Most recently, at Oracle, she worked with NHS organisations to help them adopt cloud technology.
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