Webinar
Macrocyclic lead optimisation
14 May – 8am PDT | 11am EDT | 4pm BST | 5pm CEST
Macrocycles are becoming increasingly popular in drug discovery, due to their vast potential against previously “undruggable” targets. But the size and complexity of these molecules means that their design and optimisation is far from easy.
Join Drs Ajay Jain and Ann Cleves, as they explore how to accurately predict the conformations and properties of macrocycles, to accelerate lead optimisation. They’ll touch upon:
- How to effectively model structurally complex macrocycles for lead optimisation
- Applying biophysical constraints to help model very large peptidic macrocycles
- Different modelling methods using protein structure, and using purely ligand-based machine learning approaches
- Two practical case studies of effective macrocyclic lead optimisation using the BioPharmics platform
Following the presentation there will be an interactive Q&A session, so please come prepared with any questions specific to your area of interest!
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Meet the speakers
Dr Ajay Jain
VP OF RESEARCH, BIOPHARMICS DIVISION
Ajay has a PhD in Computer Science from Carnegie Mellon University following dual BS degrees in Biochemistry and in Computer Science from the University of Minnesota. Ajay has over 30 years of experience working in the field of computer-aided drug design. He held a series of senior scientific roles in multiple small biopharma companies, beginning with Arris Pharmaceutical in 1992 where he and his group pioneered new approaches to ligand- and structure-based drug design. He was also faculty at the University of California, San Francisco (UCSF) for over two decades, with a broad research program including both CADD and bioinformatics. Ajay founded BioPharmics LLC in 1998, which became the BioPharmics Division of Optibrium in August 2023.
Dr Ann Cleves
VP OF APPLICATION SCIENCE, BIOPHARMICS DIVISION
Ann has a PhD in Microbiology and Cell Biology from the University of Illinois, followed by work in Biochemistry as a Helen Hay Whitney post-doctoral fellow at the University of California, San Francisco (UCSF). She moved to small biopharma beginning with MetaXen in 1997, leading many aspects of biological research and complex assay development across multiple projects. Ann’s research focus shifted to the causal linkages between molecular structure and human pharmacology. Her research spanned both the academic environment of UCSF and the applied realm within BioPharmics LLC since its founding in 1998. Ann has a deep understanding of how to solve challenging problems in pre-clinical pharmaceutical discovery using sophisticated computational approaches for ligand- and structure-based predictive modeling. BioPharmics LLC became the BioPharmics Division of Optibrium in August 2023.