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UID:20250625T220004EDT-3501lJZX2x@132.216.98.100
DTSTAMP:20250626T020004Z
DESCRIPTION:Computational methods in drug discovery – can computers truly a
 ssist medicinal chemists?\n\nNicolas Moitessier (51�Թ���)\n	Tuesd
 ay February 19\, 12-1pm\n	Montreal Neurological Institute\, DeGrandpre Comm
 unications Centre\n\nAbstract: Docking small molecules to proteins or pred
 icting “drug-likeness” have become common practice in drug discovery teams
 . Over the past 15 years\, we have been developing a computational drug di
 scovery platform which has been modified to address unmet needs in medicin
 al chemistry. Initially\, our applications of docking programs to integrin
  antagonists\, BACE-1 inhibitors\, and aminoglycosides binding to bacteria
 l RNA revealed the limitations of available docking programs\, which were 
 essentially docking flexible ligands to rigid proteins. Over the following
  year\, we developed our own program\, FITTED\, implementing algorithms fo
 r protein flexibility\, displaceable water molecules\, and ligand-based ph
 armacophore-oriented docking. Other medicinal chemistry projects motivated
  most of the concepts and implementation within an ever-evolving docking p
 rogram. We will present the development and application of medicinal chemi
 stry-driven implementations such as methods considering drug-zinc or iron 
 coordination and its effect on the pKa of surrounding residues\, for HDAC 
 inhibitor design and CYP inhibition prediction\, routines to identify reac
 tive groups and form bonds with a given residue to enable the development 
 of covalent Prolyl oligopeptidase inhibitors\, methods to compute transiti
 on states while docking for studying the metabolism of POP inhibitors by c
 ytochrome P450 enzymes (CYPs) and others.\n
DTSTART:20190219T170000Z
DTEND:20190219T180000Z
LOCATION:deGrandpre Communications Centre\, Montreal Neurological Institute
 \, CA\, QC\, Montreal\, H3A 2B4\, 3801 rue University
SUMMARY:Seminar Series in Quantitative Life Sciences and Medicine
URL:/qls/channels/event/seminar-series-quantitative-li
 fe-sciences-and-medicine-293066
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