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We would like to thank all those who attended the UGM & Conference 2019. We appreciate the time you took out of your busy schedules to help make this event a success! We look forward to seeing you again next year.

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2MB
Structure-Based Design of Small-Molecule Macrocycles and Simple Metrics to Identify Opportunities for Macrocyclization
Maxwell Cummings, Senior Principal Research Scientist, Janssen R&D
2MB
In silico Modeling of PROTAC-Mediated Ternary Complexes for Predicting Protein Degradation
Michael Drummond, Scientific Applications Manager, Chemical Computing Group
1MB
Role of Biophysical Assays and Simple Descriptors in Predicting Antibody Pharmacokinetics
Boris Grinshpun, Postdoctoral Fellow, EMD Serono
2MB
Simulation of Competition Experiments in Order to Predict Relative Binding Affinities of Drug-Like Molecules
Hakan Gunaydin, Principal Scientist, Relay Therapeutics
1MB
Modeling Protein Properties using pH-dependent Conformational Sampling
John Gunn, Senior Research Scientist, Chemical Computing Group
1MB
Water: Essential for Life and by Extension Drug Discovery
Daniel McKay, Investigator, Novartis
2MB
Structure Based Optimization Of TYK2 Pseudokinases Inhibitors From A DNA Encoded Library
Ninad Prabhu, Investigator, Medicine Design, GlaxoSmithKline
6MB
Helping Victims, Reforming Perpetrators using Rational Design
Roy Vaz, Consultant, Institute for Neurodegenerative Diseases, UCSF
12MB
Discovery of Peptidomimetic Antibody–Drug Conjugate Linkers with Enhanced Protease Specificity
BinQing Wei, Senior Scientist, Genentech
28MB
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1MB
Predicting Protein-Protein Binding Sites and Epitope Mapping
Steven Acoca, Chemical Computing Group
1MB
Sequence and Structural Analyses of Commercially Available Biotherapeutics
Lucky Ahmed, Boehringer Ingelheim
1MB
Structure-Based Predictions of CYP selectivity, Reactivity, and Regioselectivity
Al Ajamian, Chemical Computing Group
1MB
Exposing Small-Molecule Nano-Entities by an NMR Relaxation Assay
Yann Ayotte, INRS
1MB
Modeling 10000 Antibodies in about an Hour: Leveraging the Power of the Amazon Cloud
Nicolas Ayotte, Chemical Computing Group
3MB
An Allosteric Mechanism for Potent Inhibition of ATP-Citrate Lyase: Drug Discovery by Cryo-EM and X-Ray
Byron DeLaBarre, The Consulting Biochemist
1MB
Organizing 3D Project Data for Structure-Based Drug Design
Howard Feldman, Chemical Computing Group
2MB
Problem-Based Learning with MOE
Guillaume Fortin, Chemical Computing Group
1MB
Gastrointestinal Absorption and Brain Penetration Prediction Tool as a Custom Model in MOEsaic
Olivier Gagnon, Chemical Computing Group
1MB
A Protocol for the Analysis of Vibrational Circular Dichroism Spectra of Small Molecules Using Gaussian and MOE
Joe Leonard, Chemical Computing Group
1MB
MOEsaic Application of Matched Molecular Pairs to Interactive SAR Exploration
Frederick Parsons, Chemical Computing Group
1MB
Diving into Solvation Properties of Molecules with the 3D-RISM-KH Molecular Solvation Theory
Dipankar Roy, University of Alberta
1MB
A Departure from Atom Types in Molecular Mechanics Force Fields
Wanlei Wei, McGill University
12MB
MovableType: a new procedure for fast, accurate molecular free energy simulation
Lance Westerhoff, QuantumBio
29MB
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27MB
MPPF
33MB
Structure-Based Drug Design and Ligand Modification
Molecular Surfaces and Maps / Ligand Interactions / Docking / Ligand Optimization / Ligand Selectivity / Protein Alignments and Superposition
14MB
Cheminformatics and QSAR
MOE databases / Calculated Descriptors / Fingerprints / QSAR Modeling / Binary QSAR / Similarity Searching / Consensus Modeling
23MB
Introduction to SVL
SVL / programming language / create scripts / customize MOE
11MB
PSILO: A Protein-Ligand Structural Information Repository for Searching and Managing Public and Private Data
Macromolecular repository / 3D query searching / pocket similarity / display electron density / central repository / Specialized protein databases
43MB
Peptide Modeling, Conformational Searching and Docking
Structure preparation / Non-natural amino acids / Conformational searching / Distance restraints / Peptide-protein docking / Protein-ligand interaction fingerprints
36MB
Advanced Structure-Based Drug Design
Pharmacophore Modeling / Docking / Fragment-based Design / Scaffold Replacement / R-Group Screening / Project Search / Protein-Ligand Interaction Fingerprints
27MB
Antibody Modeling and Protein Engineering
Protein Engineering / Protein Properties / Developability / Hot Spot Analysis / Antibody Modeling / Humanization / Molecular Surfaces
16MB
Ligand-Based Drug Design and SAR Analysis
MOEsaic / R-Group Profiles and Analysis / MMP Analysis / Similarity and Substructure Searching / Descriptor Calculations / Conformational Searching / Molecular Alignments / Pharmacophore Modeling and Searching
41MB
Protein Alignments and Homology Modeling
Sequence and structure alignments / Template selection / Building and refining homology models
16MB
Biologics: Protein Alignments, Modeling and Docking
Protein Alignments and Superposition / Loop and Linker Modeling / Homology Modeling / Protein- Protein Docking / Protein Solubility Analysis / 2D Hot Spot Mapping / PLIF / Biologics QSAR Modeling
15MB
Small Molecule Virtual Screening
MOE Databases / Descriptors / Fingerprints / QSPR Modeling / Pharmacophore Modeling / Template-Forced Docking / Scaffold Replacement / MedChem Transformations
279MB
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