BEGIN:VCALENDAR
VERSION:2.0
PRODID:-//Memento EPFL//
BEGIN:VEVENT
SUMMARY:Chemical Space from First Principles - CH-635
DTSTART:20251117T101500
DTEND:20251117T110000
DTSTAMP:20261005T001427Z
UID:ce03aedc3bb0afb7946493c7f5bd80c255d0d3d0c2ea1824a08112a6
CATEGORIES:Conferences - Seminars
DESCRIPTION:Prof. Jean-Louis Reymond\, University of Bern\nDesigning new d
 rugs molecules is both fun and critically important for addressing unmet m
 edical needs. While novelty is readily available but very difficult to acc
 ess in large and structurally complex molecules such as natural products\,
  our aim is to identify novel but simple and easily synthesizable molecule
 s by enumerating chemical space from first principles and comparing its co
 ntents with known molecules.1–4 I will discuss recent examples from our 
 group spanning from enumeration to virtual screening\, synthesis and ident
 ification of novel bioactive small molecules and peptides.5\,6\n\n(1)  
        Ruddigkeit\, L.\; van Deursen\, R.\; Blum\, L. C.\; Reymond\,
  J. L. Enumeration of 166 Billion Organic Small Molecules in the Chemical 
 Universe Database GDB-17. J. Chem. Inf. Model. 2012\, 52 (11)\, 2864–287
 5. https://doi.org/10.1021/ci300415d.\n(2)         Buehler\, Y.\; 
 Reymond\, J.-L. Expanding Bioactive Fragment Space with the Generated Data
 base GDB-13s. J. Chem. Inf. Model. 2023\, 63 (20)\, 6239–6248. https://d
 oi.org/10.1021/acs.jcim.3c01096.\n(3)         Orsi\, M.\; Probst\,
  D.\; Schwaller\, P.\; Reymond\, J.-L. Alchemical Analysis of FDA Approved
  Drugs. Digital Discov. 2023\, 2 (5)\, 1289–1296. https://doi.org/10.103
 9/D3DD00039G.\n(4)         Orsi\, M.\; Reymond\, J.-L. Navigating 
 a 1E+60 Chemical Space of Peptide/Peptoid Oligomers. Mol. Inf. 2024\, e202
 400186. https://doi.org/10.1002/minf.202400186.\n(5)         Bonvi
 n\, E.\; Orsi\, M.\; Paschoud\, T.\; Gopalasingam\, A.\; Reusser\, J.\; K
 öhler\, T.\; van Delden\, C.\; Reymond\, J.-L. Antimicrobial Peptide-Pept
 oid Macrocycles from the Polymyxin B2 Chemical Space. Angew. Chem.\, Int. 
 Ed. Engl. 2025\, e202501299. https://doi.org/10.1002/anie.202501299.\n(6)
          Carrel\, A.\; Yiannakas\, A.\; Roukens\, J.-J.\; Reynoso-
 Moreno\, I.\; Orsi\, M.\; Thakkar\, A.\; Arus-Pous\, J.\; Pellegata\, D.\;
  Gertsch\, J.\; Reymond\, J.-L. Exploring Simple Drug Scaffolds from the G
 enerated Database Chemical Space Reveals a Chiral Bicyclic Azepane with Po
 tent Neuropharmacology. J. Med. Chem. 2025. https://doi.org/10.1021/acs.jm
 edchem.4c02549.\n 
LOCATION:BCH 3118 https://plan.epfl.ch/?room==BCH%203118
STATUS:CONFIRMED
END:VEVENT
END:VCALENDAR